REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lam_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXXYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.161 176.117 0.073 0.000 1.063 5 I CA 0.000 61.345 61.300 0.076 0.000 1.566 5 I CB 0.000 38.058 38.000 0.097 0.000 1.214 6 E N 2.616 122.855 120.200 0.066 0.000 2.259 6 E HA 0.355 4.705 4.350 -0.001 0.000 0.281 6 E C -0.473 176.170 176.600 0.071 0.000 1.037 6 E CA -0.107 56.330 56.400 0.062 0.000 0.854 6 E CB 1.033 30.763 29.700 0.051 0.000 1.051 6 E HN 0.524 nan 8.360 nan 0.000 0.409 7 T N 0.292 114.891 114.554 0.074 0.000 2.794 7 T HA 0.301 4.651 4.350 -0.001 0.000 0.296 7 T C 0.180 174.931 174.700 0.085 0.000 0.949 7 T CA -0.965 61.186 62.100 0.084 0.000 1.101 7 T CB 0.721 69.638 68.868 0.081 0.000 0.905 7 T HN 0.123 nan 8.240 nan 0.000 0.516 8 V N 6.298 126.272 119.914 0.099 0.000 2.529 8 V HA 0.184 4.304 4.120 -0.001 0.000 0.292 8 V C -1.867 174.300 176.094 0.123 0.000 1.028 8 V CA -1.317 61.054 62.300 0.118 0.000 1.074 8 V CB -0.089 31.832 31.823 0.164 0.000 0.958 8 V HN 0.821 nan 8.190 nan 0.000 0.481 9 P HA 0.217 nan 4.420 nan 0.000 0.271 9 P C -0.775 176.625 177.300 0.167 0.000 1.226 9 P CA 0.035 63.209 63.100 0.125 0.000 0.765 9 P CB 0.598 32.365 31.700 0.111 0.000 0.835 10 V N 4.273 124.238 119.914 0.085 0.000 2.459 10 V HA 0.423 4.543 4.120 -0.001 0.000 0.295 10 V C 0.276 176.456 176.094 0.143 0.000 1.029 10 V CA -0.591 61.684 62.300 -0.041 0.000 0.874 10 V CB 1.562 32.973 31.823 -0.686 0.000 0.985 10 V HN 0.405 nan 8.190 nan 0.000 0.438 11 K N 4.026 124.553 120.400 0.212 0.000 2.207 11 K HA 0.681 5.001 4.320 -0.001 0.000 0.255 11 K C -0.432 176.318 176.600 0.250 0.000 0.941 11 K CA -0.718 55.716 56.287 0.245 0.000 0.825 11 K CB 1.574 34.187 32.500 0.188 0.000 1.119 11 K HN 0.602 nan 8.250 nan 0.000 0.430 12 L N 2.315 123.664 121.223 0.209 0.000 2.425 12 L HA 0.134 4.473 4.340 -0.001 0.000 0.225 12 L C 0.648 177.568 176.870 0.083 0.000 1.222 12 L CA -0.030 54.869 54.840 0.098 0.000 0.832 12 L CB 0.177 42.159 42.059 -0.129 0.000 1.238 12 L HN 0.643 nan 8.230 nan 0.000 0.533 13 K N 0.884 121.311 120.400 0.045 0.000 2.219 13 K HA 0.196 4.515 4.320 -0.001 0.000 0.258 13 K C -2.215 174.401 176.600 0.026 0.000 1.008 13 K CA -1.455 54.851 56.287 0.032 0.000 0.928 13 K CB 0.159 32.669 32.500 0.018 0.000 0.983 13 K HN 0.313 nan 8.250 nan 0.000 0.484 14 P HA -0.057 nan 4.420 nan 0.000 0.267 14 P C 0.625 177.940 177.300 0.026 0.000 1.205 14 P CA 0.560 63.676 63.100 0.028 0.000 0.765 14 P CB 0.905 32.618 31.700 0.021 0.000 0.828 15 G N 3.180 112.000 108.800 0.033 0.000 2.990 15 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.225 15 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.225 15 G C 0.367 175.289 174.900 0.037 0.000 1.304 15 G CA 0.545 45.666 45.100 0.035 0.000 0.816 15 G HN 0.758 nan 8.290 nan 0.000 0.528 16 M N 0.976 120.592 119.600 0.027 0.000 2.240 16 M HA 0.675 5.154 4.480 -0.001 0.000 0.333 16 M C -0.167 176.144 176.300 0.018 0.000 1.110 16 M CA 0.052 55.369 55.300 0.028 0.000 1.173 16 M CB 0.757 33.371 32.600 0.023 0.000 1.458 16 M HN 0.147 nan 8.290 nan 0.000 0.458 17 D N 1.226 121.656 120.400 0.050 0.000 2.387 17 D HA 0.588 5.228 4.640 -0.001 0.000 0.255 17 D C 0.140 176.464 176.300 0.040 0.000 1.081 17 D CA 0.017 54.078 54.000 0.101 0.000 0.994 17 D CB 1.652 42.572 40.800 0.200 0.000 1.127 17 D HN 0.824 nan 8.370 nan 0.000 0.513 18 G N 0.378 109.192 108.800 0.024 0.000 2.712 18 G HA2 0.243 4.203 3.960 -0.001 0.000 0.258 18 G HA3 0.243 4.203 3.960 -0.001 0.000 0.258 18 G C -2.185 172.834 174.900 0.198 0.000 1.241 18 G CA -0.768 44.217 45.100 -0.191 0.000 0.923 18 G HN 0.457 nan 8.290 nan 0.000 0.548 19 P HA 0.219 nan 4.420 nan 0.000 0.276 19 P C -0.687 176.775 177.300 0.270 0.000 1.235 19 P CA -0.028 63.192 63.100 0.200 0.000 0.772 19 P CB 1.037 32.841 31.700 0.174 0.000 0.871 20 K N 2.429 122.944 120.400 0.191 0.000 3.205 20 K HA 0.265 4.585 4.320 -0.001 0.000 0.202 20 K C -0.501 176.167 176.600 0.113 0.000 1.160 20 K CA -0.571 55.800 56.287 0.141 0.000 0.995 20 K CB 0.829 33.383 32.500 0.091 0.000 1.041 20 K HN 0.248 nan 8.250 nan 0.000 0.507 21 V N 2.538 122.526 119.914 0.125 0.000 2.432 21 V HA 0.120 4.239 4.120 -0.001 0.000 0.275 21 V C 0.488 176.634 176.094 0.086 0.000 1.043 21 V CA -0.780 61.593 62.300 0.121 0.000 0.925 21 V CB 0.752 32.663 31.823 0.146 0.000 0.985 21 V HN 0.412 nan 8.190 nan 0.000 0.466 22 K N 3.486 123.940 120.400 0.091 0.000 2.168 22 K HA 0.485 4.804 4.320 -0.001 0.000 0.258 22 K C -0.212 176.395 176.600 0.013 0.000 1.010 22 K CA -0.725 55.595 56.287 0.055 0.000 0.929 22 K CB 0.771 33.313 32.500 0.069 0.000 0.998 22 K HN 0.475 nan 8.250 nan 0.000 0.479 23 Q N 2.228 121.995 119.800 -0.056 0.000 2.288 23 Q HA 0.117 4.456 4.340 -0.001 0.000 0.258 23 Q C -1.113 174.840 176.000 -0.078 0.000 0.957 23 Q CA -0.392 55.286 55.803 -0.207 0.000 0.919 23 Q CB 0.585 29.234 28.738 -0.148 0.000 1.185 23 Q HN 0.581 nan 8.270 nan 0.000 0.408 24 W N 4.467 125.763 121.300 -0.007 0.000 2.150 24 W HA 0.323 4.983 4.660 -0.001 0.000 0.341 24 W C -2.060 174.419 176.519 -0.067 0.000 1.276 24 W CA -2.466 54.851 57.345 -0.048 0.000 1.238 24 W CB -0.935 28.469 29.460 -0.094 0.000 1.128 24 W HN 0.541 nan 8.180 nan 0.000 0.581 25 P HA 0.204 nan 4.420 nan 0.000 0.268 25 P C -0.375 176.937 177.300 0.019 0.000 1.204 25 P CA 0.313 63.438 63.100 0.041 0.000 0.768 25 P CB 0.996 32.699 31.700 0.004 0.000 0.842 26 L N 1.951 123.163 121.223 -0.018 0.000 2.319 26 L HA 0.475 4.815 4.340 -0.001 0.000 0.267 26 L C 1.111 177.937 176.870 -0.074 0.000 1.011 26 L CA -0.892 53.922 54.840 -0.044 0.000 0.818 26 L CB 2.022 44.052 42.059 -0.048 0.000 1.316 26 L HN 0.356 nan 8.230 nan 0.000 0.432 27 T N -3.296 111.202 114.554 -0.094 0.000 2.910 27 T HA 0.086 4.436 4.350 -0.001 0.000 0.293 27 T C 0.894 175.538 174.700 -0.094 0.000 1.015 27 T CA -0.506 61.542 62.100 -0.085 0.000 1.094 27 T CB 1.528 70.353 68.868 -0.072 0.000 0.968 27 T HN 0.782 nan 8.240 nan 0.000 0.521 28 E N 1.379 121.537 120.200 -0.069 0.000 2.136 28 E HA -0.337 4.013 4.350 -0.001 0.000 0.202 28 E C 1.818 178.357 176.600 -0.101 0.000 1.019 28 E CA 2.291 58.649 56.400 -0.070 0.000 0.819 28 E CB -0.113 29.562 29.700 -0.041 0.000 0.739 28 E HN 0.957 nan 8.360 nan 0.000 0.458 29 E N 0.371 120.517 120.200 -0.090 0.000 2.110 29 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 29 E C 2.012 178.381 176.600 -0.385 0.000 0.988 29 E CA 1.288 57.615 56.400 -0.123 0.000 0.804 29 E CB -0.189 29.532 29.700 0.036 0.000 0.745 29 E HN 0.156 nan 8.360 nan 0.000 0.458 30 K N 0.452 120.605 120.400 -0.412 0.000 2.217 30 K HA 0.045 4.365 4.320 -0.001 0.000 0.202 30 K C 2.061 178.416 176.600 -0.408 0.000 1.051 30 K CA 0.833 56.757 56.287 -0.606 0.000 0.952 30 K CB 0.011 32.286 32.500 -0.375 0.000 0.736 30 K HN 0.153 nan 8.250 nan 0.000 0.453 31 I N 1.120 121.539 120.570 -0.251 0.000 2.163 31 I HA -0.281 3.889 4.170 -0.001 0.000 0.240 31 I C 2.059 178.076 176.117 -0.167 0.000 1.081 31 I CA 1.296 62.496 61.300 -0.167 0.000 1.353 31 I CB -0.140 37.796 38.000 -0.107 0.000 1.054 31 I HN 0.086 nan 8.210 nan 0.000 0.407 32 K N 0.944 121.242 120.400 -0.170 0.000 2.044 32 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 32 K C 2.256 178.749 176.600 -0.178 0.000 1.049 32 K CA 1.782 57.986 56.287 -0.137 0.000 0.927 32 K CB -0.383 32.053 32.500 -0.106 0.000 0.713 32 K HN 0.330 nan 8.250 nan 0.000 0.443 33 A N 1.378 123.998 122.820 -0.333 0.000 1.892 33 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 33 A C 2.138 179.580 177.584 -0.236 0.000 1.188 33 A CA 1.538 53.341 52.037 -0.391 0.000 0.631 33 A CB -0.730 17.683 19.000 -0.979 0.000 0.822 33 A HN 0.210 nan 8.150 nan 0.000 0.447 34 L N -0.773 120.309 121.223 -0.236 0.000 2.093 34 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 34 L C 2.539 179.356 176.870 -0.087 0.000 1.085 34 L CA 0.808 55.558 54.840 -0.149 0.000 0.755 34 L CB -0.466 41.514 42.059 -0.131 0.000 0.904 34 L HN 0.262 nan 8.230 nan 0.000 0.435 35 V N 0.063 119.934 119.914 -0.071 0.000 2.255 35 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 35 V C 2.345 178.423 176.094 -0.027 0.000 1.051 35 V CA 1.835 64.120 62.300 -0.024 0.000 1.018 35 V CB -0.496 31.315 31.823 -0.021 0.000 0.641 35 V HN 0.473 nan 8.190 nan 0.000 0.445 36 E N 0.170 120.346 120.200 -0.039 0.000 2.007 36 E HA -0.257 4.092 4.350 -0.001 0.000 0.203 36 E C 2.175 178.759 176.600 -0.027 0.000 1.020 36 E CA 1.991 58.378 56.400 -0.022 0.000 0.845 36 E CB -0.402 29.291 29.700 -0.012 0.000 0.779 36 E HN 0.501 nan 8.360 nan 0.000 0.466 37 I N 0.967 121.516 120.570 -0.034 0.000 2.182 37 I HA -0.406 3.764 4.170 -0.001 0.000 0.248 37 I C 2.581 178.655 176.117 -0.071 0.000 1.073 37 I CA 1.098 62.378 61.300 -0.034 0.000 1.335 37 I CB -0.473 37.504 38.000 -0.039 0.000 1.031 37 I HN 0.306 nan 8.210 nan 0.000 0.420 38 C N -0.298 118.931 119.300 -0.119 0.000 2.505 38 C HA -0.065 4.395 4.460 -0.001 0.000 0.279 38 C C 2.970 177.851 174.990 -0.182 0.000 1.316 38 C CA 1.018 59.881 59.018 -0.258 0.000 1.720 38 C CB -0.751 26.733 27.740 -0.425 0.000 2.050 38 C HN 0.489 nan 8.230 nan 0.000 0.493 39 T N 0.727 115.250 114.554 -0.052 0.000 2.778 39 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 39 T C 1.628 176.321 174.700 -0.011 0.000 1.050 39 T CA 1.972 64.076 62.100 0.007 0.000 1.137 39 T CB -0.223 68.656 68.868 0.018 0.000 0.860 39 T HN 0.575 nan 8.240 nan 0.000 0.468 40 E N 1.301 121.486 120.200 -0.024 0.000 2.028 40 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 40 E C 2.118 178.707 176.600 -0.019 0.000 0.984 40 E CA 1.024 57.418 56.400 -0.009 0.000 0.800 40 E CB -0.206 29.496 29.700 0.003 0.000 0.758 40 E HN 0.647 nan 8.360 nan 0.000 0.448 41 M N -0.648 118.921 119.600 -0.052 0.000 2.659 41 M HA 0.153 4.632 4.480 -0.001 0.000 0.243 41 M C 1.812 178.052 176.300 -0.100 0.000 1.111 41 M CA 1.125 56.383 55.300 -0.070 0.000 1.070 41 M CB 0.048 32.586 32.600 -0.104 0.000 1.525 41 M HN 0.006 nan 8.290 nan 0.000 0.517 42 E N 1.999 122.152 120.200 -0.079 0.000 2.086 42 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 42 E C 1.661 178.258 176.600 -0.005 0.000 0.975 42 E CA 0.740 57.125 56.400 -0.024 0.000 0.813 42 E CB 0.223 29.966 29.700 0.071 0.000 0.768 42 E HN 0.558 nan 8.360 nan 0.000 0.457 43 K N 0.816 121.216 120.400 0.000 0.000 2.000 43 K HA -0.216 4.103 4.320 -0.001 0.000 0.218 43 K C 2.008 178.610 176.600 0.004 0.000 1.053 43 K CA 2.128 58.419 56.287 0.005 0.000 0.946 43 K CB -0.211 32.294 32.500 0.008 0.000 0.723 43 K HN 0.144 nan 8.250 nan 0.000 0.446 44 E N -0.557 119.646 120.200 0.004 0.000 2.455 44 E HA -0.100 4.250 4.350 -0.001 0.000 0.202 44 E C 0.833 177.435 176.600 0.003 0.000 1.045 44 E CA 0.504 56.913 56.400 0.014 0.000 0.872 44 E CB -0.089 29.629 29.700 0.031 0.000 0.792 44 E HN 0.595 nan 8.360 nan 0.000 0.542 45 G N 1.244 110.035 108.800 -0.015 0.000 2.147 45 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.244 45 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.244 45 G C 0.838 175.712 174.900 -0.044 0.000 1.005 45 G CA 0.609 45.697 45.100 -0.019 0.000 0.713 45 G HN 0.180 nan 8.290 nan 0.000 0.515 46 K N -0.331 120.012 120.400 -0.096 0.000 2.155 46 K HA 0.163 4.483 4.320 -0.001 0.000 0.203 46 K C 1.597 178.072 176.600 -0.208 0.000 1.052 46 K CA 1.481 57.665 56.287 -0.172 0.000 0.948 46 K CB 0.163 32.463 32.500 -0.332 0.000 0.728 46 K HN 0.904 nan 8.250 nan 0.000 0.448 47 I N -2.105 118.331 120.570 -0.224 0.000 2.828 47 I HA 0.379 4.548 4.170 -0.001 0.000 0.302 47 I C -1.052 175.041 176.117 -0.041 0.000 1.101 47 I CA -0.908 60.260 61.300 -0.219 0.000 1.031 47 I CB 2.563 40.329 38.000 -0.391 0.000 1.231 47 I HN -0.257 nan 8.210 nan 0.000 0.427 48 S N 2.730 118.433 115.700 0.005 0.000 2.542 48 S HA 0.485 4.955 4.470 -0.001 0.000 0.293 48 S C -0.656 173.929 174.600 -0.025 0.000 1.089 48 S CA -1.076 57.135 58.200 0.018 0.000 0.961 48 S CB 1.813 64.998 63.200 -0.025 0.000 1.062 48 S HN 0.550 nan 8.310 nan 0.000 0.483 49 K N 1.819 122.135 120.400 -0.139 0.000 2.436 49 K HA 0.274 4.593 4.320 -0.001 0.000 0.275 49 K C -0.014 176.438 176.600 -0.247 0.000 0.999 49 K CA 0.153 56.220 56.287 -0.367 0.000 0.980 49 K CB 0.145 32.430 32.500 -0.359 0.000 0.919 49 K HN 0.658 nan 8.250 nan 0.000 0.484 50 I N -1.867 118.537 120.570 -0.276 0.000 2.957 50 I HA 0.627 4.797 4.170 -0.001 0.000 0.310 50 I C 0.165 176.178 176.117 -0.173 0.000 1.063 50 I CA -1.015 60.175 61.300 -0.184 0.000 1.033 50 I CB 2.019 39.926 38.000 -0.155 0.000 1.230 50 I HN 0.552 nan 8.210 nan 0.000 0.447 51 G N 1.282 110.005 108.800 -0.128 0.000 2.613 51 G HA2 0.565 4.525 3.960 -0.001 0.000 0.303 51 G HA3 0.565 4.525 3.960 -0.001 0.000 0.303 51 G C -1.967 172.873 174.900 -0.100 0.000 1.312 51 G CA -1.267 43.766 45.100 -0.112 0.000 1.036 51 G HN 0.582 nan 8.290 nan 0.000 0.513 52 P HA -0.045 nan 4.420 nan 0.000 0.230 52 P C 1.220 178.470 177.300 -0.083 0.000 1.158 52 P CA 0.822 63.872 63.100 -0.083 0.000 0.769 52 P CB 0.234 31.890 31.700 -0.073 0.000 0.807 53 E N -0.556 119.596 120.200 -0.079 0.000 2.478 53 E HA -0.099 4.251 4.350 -0.001 0.000 0.198 53 E C 0.276 176.824 176.600 -0.087 0.000 1.046 53 E CA 0.314 56.668 56.400 -0.077 0.000 0.870 53 E CB -0.777 28.885 29.700 -0.064 0.000 0.818 53 E HN 0.110 nan 8.360 nan 0.000 0.527 54 N N 2.430 121.079 118.700 -0.085 0.000 2.437 54 N HA 0.101 4.840 4.740 -0.001 0.000 0.243 54 N C -1.725 173.709 175.510 -0.126 0.000 1.041 54 N CA -2.036 50.973 53.050 -0.069 0.000 0.940 54 N CB 1.515 39.984 38.487 -0.031 0.000 1.133 54 N HN -0.082 nan 8.380 nan 0.000 0.506 55 P HA 0.005 nan 4.420 nan 0.000 0.231 55 P C -0.257 176.870 177.300 -0.288 0.000 1.168 55 P CA 0.621 63.509 63.100 -0.352 0.000 0.779 55 P CB 0.207 31.600 31.700 -0.511 0.000 0.844 56 Y N 0.723 121.023 120.300 0.000 0.000 2.295 56 Y HA 0.472 5.022 4.550 -0.001 0.000 0.331 56 Y C 0.989 176.910 175.900 0.036 0.000 1.311 56 Y CA -0.118 58.006 58.100 0.039 0.000 1.430 56 Y CB 0.304 38.809 38.460 0.074 0.000 1.339 56 Y HN -0.120 nan 8.280 nan 0.000 0.552 57 N N -1.097 117.750 118.700 0.245 0.000 2.928 57 N HA 0.410 5.149 4.740 -0.001 0.000 0.247 57 N C -1.854 173.745 175.510 0.147 0.000 1.141 57 N CA -0.502 52.643 53.050 0.157 0.000 0.977 57 N CB 1.366 39.904 38.487 0.085 0.000 1.663 57 N HN 0.724 nan 8.380 nan 0.000 0.509 58 T N -0.307 114.318 114.554 0.117 0.000 2.903 58 T HA 0.699 5.049 4.350 -0.001 0.000 0.299 58 T C -3.088 171.567 174.700 -0.075 0.000 1.093 58 T CA -1.807 60.317 62.100 0.039 0.000 1.002 58 T CB 2.097 70.977 68.868 0.021 0.000 1.127 58 T HN 0.155 nan 8.240 nan 0.000 0.488 59 P HA 0.427 nan 4.420 nan 0.000 0.275 59 P C -0.447 176.611 177.300 -0.405 0.000 1.228 59 P CA -0.516 62.297 63.100 -0.479 0.000 0.786 59 P CB 0.723 31.901 31.700 -0.871 0.000 0.927 60 V N 0.171 119.843 119.914 -0.404 0.000 3.074 60 V HA 0.913 5.033 4.120 -0.001 0.000 0.314 60 V C -0.702 175.343 176.094 -0.082 0.000 1.117 60 V CA -0.831 61.300 62.300 -0.282 0.000 1.014 60 V CB 1.624 33.243 31.823 -0.340 0.000 1.057 60 V HN 0.583 nan 8.190 nan 0.000 0.438 61 F N -0.717 119.062 119.950 -0.285 0.000 3.052 61 F HA 0.999 5.526 4.527 -0.001 0.000 0.323 61 F C -0.483 175.252 175.800 -0.108 0.000 1.178 61 F CA -1.183 56.713 58.000 -0.172 0.000 0.892 61 F CB 0.766 39.751 39.000 -0.025 0.000 1.416 61 F HN 0.918 nan 8.300 nan 0.000 0.488 62 A N 1.005 123.812 122.820 -0.021 0.000 2.350 62 A HA 0.905 5.224 4.320 -0.001 0.000 0.324 62 A C -0.625 177.092 177.584 0.223 0.000 1.118 62 A CA -0.554 51.458 52.037 -0.040 0.000 0.783 62 A CB 0.894 19.743 19.000 -0.251 0.000 1.236 62 A HN 1.182 nan 8.150 nan 0.000 0.457 63 I N -1.700 119.020 120.570 0.251 0.000 3.595 63 I HA 0.711 4.881 4.170 -0.001 0.000 0.289 63 I C -0.121 176.129 176.117 0.222 0.000 1.145 63 I CA -1.071 60.397 61.300 0.281 0.000 1.071 63 I CB 1.696 39.801 38.000 0.175 0.000 1.364 63 I HN 0.328 nan 8.210 nan 0.000 0.486 64 K N 0.732 121.143 120.400 0.019 0.000 2.564 64 K HA 0.343 4.663 4.320 -0.001 0.000 0.201 64 K C -0.767 175.771 176.600 -0.103 0.000 1.086 64 K CA -0.307 55.897 56.287 -0.138 0.000 1.062 64 K CB 0.333 32.648 32.500 -0.309 0.000 0.849 64 K HN 0.686 nan 8.250 nan 0.000 0.529 69 T N -0.485 113.987 114.554 -0.136 0.000 3.243 69 T HA 0.601 4.951 4.350 -0.001 0.000 0.245 69 T C -0.779 173.808 174.700 -0.189 0.000 1.263 69 T CA -0.624 61.355 62.100 -0.202 0.000 1.228 69 T CB -0.678 68.085 68.868 -0.174 0.000 1.097 69 T HN 0.536 nan 8.240 nan 0.000 0.628 70 K N 1.291 121.595 120.400 -0.160 0.000 2.535 70 K HA 0.402 4.722 4.320 -0.001 0.000 0.253 70 K C -0.955 175.627 176.600 -0.030 0.000 0.953 70 K CA -0.467 55.772 56.287 -0.080 0.000 0.863 70 K CB 0.923 33.407 32.500 -0.027 0.000 1.111 70 K HN 0.460 nan 8.250 nan 0.000 0.431 71 W N 3.532 124.812 121.300 -0.033 0.000 2.476 71 W HA -0.039 4.621 4.660 -0.001 0.000 0.338 71 W C 1.045 177.534 176.519 -0.051 0.000 1.328 71 W CA 0.070 57.391 57.345 -0.040 0.000 1.300 71 W CB 0.333 29.771 29.460 -0.036 0.000 1.252 71 W HN 0.344 nan 8.180 nan 0.000 0.568 72 R N 3.662 124.297 120.500 0.225 0.000 2.758 72 R HA 0.361 4.700 4.340 -0.001 0.000 0.265 72 R C -0.492 175.827 176.300 0.031 0.000 1.016 72 R CA -0.921 55.230 56.100 0.085 0.000 1.040 72 R CB 1.267 31.579 30.300 0.020 0.000 1.152 72 R HN 0.349 nan 8.270 nan 0.000 0.503 73 K N 3.763 124.136 120.400 -0.045 0.000 2.274 73 K HA 0.261 4.581 4.320 -0.001 0.000 0.262 73 K C -1.692 174.774 176.600 -0.223 0.000 0.961 73 K CA -0.567 55.631 56.287 -0.148 0.000 0.833 73 K CB 1.239 33.661 32.500 -0.130 0.000 1.102 73 K HN 0.350 nan 8.250 nan 0.000 0.436 74 L N 4.401 125.359 121.223 -0.441 0.000 2.346 74 L HA 0.465 4.805 4.340 -0.001 0.000 0.274 74 L C -1.503 175.020 176.870 -0.579 0.000 1.007 74 L CA -0.669 53.855 54.840 -0.528 0.000 0.818 74 L CB 2.055 43.610 42.059 -0.840 0.000 1.284 74 L HN 0.412 nan 8.230 nan 0.000 0.424 75 V N 3.494 123.189 119.914 -0.366 0.000 2.444 75 V HA 0.309 4.429 4.120 -0.001 0.000 0.294 75 V C -0.668 175.254 176.094 -0.286 0.000 1.022 75 V CA -0.780 61.248 62.300 -0.454 0.000 0.850 75 V CB 1.482 32.867 31.823 -0.729 0.000 0.992 75 V HN 0.698 nan 8.190 nan 0.000 0.426 76 D N 3.830 124.177 120.400 -0.087 0.000 2.398 76 D HA 0.126 4.765 4.640 -0.001 0.000 0.250 76 D C 0.163 176.439 176.300 -0.040 0.000 1.287 76 D CA 0.023 54.092 54.000 0.115 0.000 0.992 76 D CB 0.222 41.234 40.800 0.353 0.000 1.071 76 D HN 0.372 nan 8.370 nan 0.000 0.514 77 F N 2.396 122.436 119.950 0.150 0.000 2.660 77 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 77 F C 1.995 177.881 175.800 0.144 0.000 1.132 77 F CA -0.327 57.757 58.000 0.140 0.000 1.372 77 F CB 0.022 39.118 39.000 0.160 0.000 1.003 77 F HN 0.251 nan 8.300 nan 0.000 0.524 78 R N -0.026 120.633 120.500 0.264 0.000 2.096 78 R HA -0.180 4.159 4.340 -0.001 0.000 0.240 78 R C 2.016 178.436 176.300 0.200 0.000 1.139 78 R CA 1.534 57.741 56.100 0.179 0.000 0.952 78 R CB -0.189 30.153 30.300 0.069 0.000 0.854 78 R HN 0.155 nan 8.270 nan 0.000 0.436 79 E N 0.986 121.309 120.200 0.205 0.000 2.007 79 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 79 E C 2.047 178.772 176.600 0.208 0.000 0.999 79 E CA 0.827 57.338 56.400 0.185 0.000 0.811 79 E CB -0.523 29.280 29.700 0.171 0.000 0.762 79 E HN 0.242 nan 8.360 nan 0.000 0.450 80 L N 1.335 122.708 121.223 0.251 0.000 2.034 80 L HA -0.319 4.021 4.340 -0.001 0.000 0.217 80 L C 2.016 179.084 176.870 0.331 0.000 1.077 80 L CA 1.628 56.608 54.840 0.233 0.000 0.769 80 L CB -0.399 41.807 42.059 0.245 0.000 0.890 80 L HN 0.184 nan 8.230 nan 0.000 0.435 81 N N 0.008 118.931 118.700 0.372 0.000 2.104 81 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 81 N C 1.730 177.550 175.510 0.517 0.000 1.024 81 N CA 1.348 54.641 53.050 0.404 0.000 0.853 81 N CB -0.192 38.410 38.487 0.191 0.000 1.008 81 N HN 0.353 nan 8.380 nan 0.000 0.424 82 K N 0.367 120.972 120.400 0.342 0.000 2.217 82 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 82 K C 1.587 178.306 176.600 0.198 0.000 1.051 82 K CA 0.606 57.056 56.287 0.271 0.000 0.952 82 K CB 0.113 32.722 32.500 0.182 0.000 0.736 82 K HN 0.031 nan 8.250 nan 0.000 0.453 83 R N -0.373 120.239 120.500 0.187 0.000 2.310 83 R HA -0.008 4.331 4.340 -0.001 0.000 0.202 83 R C 1.519 177.895 176.300 0.127 0.000 0.933 83 R CA 1.093 57.256 56.100 0.106 0.000 1.054 83 R CB 0.384 30.704 30.300 0.033 0.000 0.985 83 R HN 0.216 nan 8.270 nan 0.000 0.489 84 T N -3.517 111.186 114.554 0.248 0.000 3.003 84 T HA -0.041 4.309 4.350 -0.001 0.000 0.261 84 T C 1.373 176.151 174.700 0.131 0.000 1.003 84 T CA -0.261 62.010 62.100 0.285 0.000 0.917 84 T CB 0.283 69.466 68.868 0.525 0.000 1.084 84 T HN 0.165 nan 8.240 nan 0.000 0.522 85 Q N 1.750 121.542 119.800 -0.013 0.000 2.547 85 Q HA 0.046 4.385 4.340 -0.001 0.000 0.217 85 Q C 1.330 176.924 176.000 -0.678 0.000 0.978 85 Q CA 1.177 56.557 55.803 -0.705 0.000 0.962 85 Q CB -0.475 27.991 28.738 -0.453 0.000 0.990 85 Q HN 0.563 nan 8.270 nan 0.000 0.538 86 D N -0.388 119.841 120.400 -0.285 0.000 2.162 86 D HA -0.153 4.487 4.640 -0.001 0.000 0.203 86 D C 1.216 177.397 176.300 -0.199 0.000 0.967 86 D CA 0.785 54.656 54.000 -0.215 0.000 0.840 86 D CB -0.067 40.684 40.800 -0.081 0.000 0.972 86 D HN 0.384 nan 8.370 nan 0.000 0.482 87 F N 0.924 120.726 119.950 -0.247 0.000 2.039 87 F HA -0.084 4.442 4.527 -0.000 0.000 0.294 87 F C 1.801 177.507 175.800 -0.156 0.000 1.130 87 F CA 1.709 59.617 58.000 -0.154 0.000 1.189 87 F CB -0.403 38.554 39.000 -0.071 0.000 0.983 87 F HN 0.196 nan 8.300 nan 0.000 0.471 88 W N 0.272 121.699 121.300 0.212 0.000 3.077 88 W HA 0.101 4.761 4.660 -0.000 0.000 0.245 88 W C 1.102 177.600 176.519 -0.036 0.000 1.316 88 W CA 0.439 57.802 57.345 0.031 0.000 1.537 88 W CB -0.698 28.694 29.460 -0.114 0.000 1.131 88 W HN 0.253 nan 8.180 nan 0.000 0.695 89 E N 0.916 120.937 120.200 -0.299 0.000 2.357 89 E HA -0.080 4.270 4.350 -0.001 0.000 0.202 89 E C 2.217 178.712 176.600 -0.174 0.000 0.855 89 E CA 1.143 57.369 56.400 -0.291 0.000 1.048 89 E CB 0.329 29.620 29.700 -0.681 0.000 1.037 89 E HN 0.170 nan 8.360 nan 0.000 0.499 90 V N -1.314 118.470 119.914 -0.217 0.000 3.307 90 V HA 0.175 4.295 4.120 -0.001 0.000 0.244 90 V C 1.958 177.953 176.094 -0.166 0.000 1.196 90 V CA 0.243 62.447 62.300 -0.161 0.000 1.132 90 V CB 0.791 32.522 31.823 -0.154 0.000 0.875 90 V HN -0.012 nan 8.190 nan 0.000 0.468 91 Q N 0.015 119.672 119.800 -0.239 0.000 2.013 91 Q HA 0.140 4.480 4.340 -0.001 0.000 0.195 91 Q C 1.164 176.984 176.000 -0.300 0.000 0.974 91 Q CA 1.218 56.849 55.803 -0.285 0.000 0.826 91 Q CB 0.065 28.553 28.738 -0.417 0.000 0.895 91 Q HN 0.492 nan 8.270 nan 0.000 0.448 92 L N -1.305 119.669 121.223 -0.414 0.000 2.770 92 L HA 0.573 4.912 4.340 -0.001 0.000 0.229 92 L C 0.347 177.137 176.870 -0.133 0.000 1.173 92 L CA 0.408 55.093 54.840 -0.258 0.000 0.871 92 L CB 0.343 42.230 42.059 -0.287 0.000 1.682 92 L HN 0.427 nan 8.230 nan 0.000 0.523 93 G N 0.163 108.939 108.800 -0.041 0.000 2.146 93 G HA2 0.220 4.180 3.960 -0.001 0.000 0.261 93 G HA3 0.220 4.180 3.960 -0.001 0.000 0.261 93 G C -1.434 173.518 174.900 0.086 0.000 1.745 93 G CA -0.778 44.349 45.100 0.045 0.000 0.905 93 G HN 0.279 nan 8.290 nan 0.000 0.746 94 I N 3.096 123.757 120.570 0.151 0.000 2.297 94 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 94 I C -1.822 174.470 176.117 0.292 0.000 1.033 94 I CA -1.764 59.652 61.300 0.193 0.000 1.253 94 I CB 1.458 39.563 38.000 0.176 0.000 1.396 94 I HN 0.174 nan 8.210 nan 0.000 0.476 95 P HA 0.067 nan 4.420 nan 0.000 0.271 95 P C -0.694 176.737 177.300 0.218 0.000 1.216 95 P CA -0.028 63.193 63.100 0.202 0.000 0.776 95 P CB 0.347 32.118 31.700 0.118 0.000 0.881 96 H N 3.623 122.709 119.070 0.026 0.000 2.620 96 H HA 0.314 4.870 4.556 -0.001 0.000 0.313 96 H C -1.885 173.319 175.328 -0.208 0.000 1.075 96 H CA -1.717 54.175 56.048 -0.261 0.000 1.397 96 H CB 0.302 29.928 29.762 -0.227 0.000 1.446 96 H HN 0.270 nan 8.280 nan 0.000 0.493 97 P HA 0.160 nan 4.420 nan 0.000 0.287 97 P C -0.069 176.934 177.300 -0.494 0.000 1.307 97 P CA -0.410 62.425 63.100 -0.442 0.000 0.777 97 P CB 1.475 32.982 31.700 -0.322 0.000 0.883 98 A N 3.537 126.251 122.820 -0.178 0.000 2.216 98 A HA 0.035 4.355 4.320 -0.001 0.000 0.214 98 A C 2.057 179.571 177.584 -0.116 0.000 1.160 98 A CA 1.453 53.441 52.037 -0.082 0.000 0.725 98 A CB -0.984 18.019 19.000 0.004 0.000 0.784 98 A HN 0.608 nan 8.150 nan 0.000 0.472 99 G N -0.548 108.167 108.800 -0.141 0.000 2.511 99 G HA2 0.024 3.983 3.960 -0.001 0.000 0.217 99 G HA3 0.024 3.983 3.960 -0.001 0.000 0.217 99 G C 1.325 176.144 174.900 -0.135 0.000 1.133 99 G CA 0.808 45.841 45.100 -0.111 0.000 0.792 99 G HN 0.408 nan 8.290 nan 0.000 0.539 100 L N 1.896 123.003 121.223 -0.194 0.000 1.990 100 L HA -0.116 4.224 4.340 -0.001 0.000 0.213 100 L C 2.952 179.711 176.870 -0.184 0.000 1.072 100 L CA 2.626 57.357 54.840 -0.181 0.000 0.755 100 L CB -0.573 41.332 42.059 -0.256 0.000 0.889 100 L HN 0.454 nan 8.230 nan 0.000 0.432 101 K N -1.248 119.037 120.400 -0.191 0.000 2.281 101 K HA -0.169 4.151 4.320 -0.001 0.000 0.203 101 K C 1.729 178.198 176.600 -0.219 0.000 1.046 101 K CA 1.263 57.418 56.287 -0.219 0.000 0.938 101 K CB -0.399 32.004 32.500 -0.163 0.000 0.737 101 K HN 0.308 nan 8.250 nan 0.000 0.458 102 K N 1.179 121.484 120.400 -0.157 0.000 2.167 102 K HA 0.045 4.365 4.320 -0.001 0.000 0.203 102 K C 0.394 176.913 176.600 -0.135 0.000 1.052 102 K CA 0.443 56.656 56.287 -0.125 0.000 0.956 102 K CB -0.024 32.426 32.500 -0.084 0.000 0.735 102 K HN 0.071 nan 8.250 nan 0.000 0.451 103 K N 1.987 122.304 120.400 -0.139 0.000 2.518 103 K HA -0.048 4.272 4.320 -0.001 0.000 0.276 103 K C 1.164 177.671 176.600 -0.155 0.000 0.974 103 K CA 0.471 56.684 56.287 -0.124 0.000 0.986 103 K CB 0.402 32.840 32.500 -0.103 0.000 0.901 103 K HN 0.051 nan 8.250 nan 0.000 0.497 104 K N 0.584 120.912 120.400 -0.121 0.000 2.097 104 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 104 K C 0.230 176.775 176.600 -0.092 0.000 1.050 104 K CA 0.915 57.138 56.287 -0.108 0.000 0.938 104 K CB 0.182 32.632 32.500 -0.084 0.000 0.718 104 K HN 0.335 nan 8.250 nan 0.000 0.442 105 S N 0.242 115.827 115.700 -0.192 0.000 2.575 105 S HA 0.388 4.858 4.470 -0.001 0.000 0.278 105 S C -1.178 173.215 174.600 -0.345 0.000 1.139 105 S CA -0.840 57.176 58.200 -0.307 0.000 0.954 105 S CB 2.574 65.455 63.200 -0.531 0.000 1.054 105 S HN -0.148 nan 8.310 nan 0.000 0.483 106 V N 2.868 122.628 119.914 -0.257 0.000 2.483 106 V HA 0.529 4.649 4.120 -0.001 0.000 0.297 106 V C -0.245 175.817 176.094 -0.055 0.000 1.027 106 V CA -0.490 61.763 62.300 -0.078 0.000 0.855 106 V CB 2.066 33.855 31.823 -0.055 0.000 0.995 106 V HN 0.897 nan 8.190 nan 0.000 0.424 107 T N 4.364 118.957 114.554 0.065 0.000 2.829 107 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 107 T C -0.272 174.324 174.700 -0.174 0.000 0.990 107 T CA -0.342 61.730 62.100 -0.047 0.000 1.028 107 T CB 1.638 70.532 68.868 0.044 0.000 0.951 107 T HN 0.348 nan 8.240 nan 0.000 0.460 108 V N 5.170 124.867 119.914 -0.362 0.000 2.370 108 V HA 0.448 4.567 4.120 -0.001 0.000 0.279 108 V C -0.188 175.717 176.094 -0.314 0.000 1.029 108 V CA -0.713 61.291 62.300 -0.494 0.000 0.870 108 V CB 0.860 32.306 31.823 -0.630 0.000 0.984 108 V HN 0.688 nan 8.190 nan 0.000 0.451 109 L N 3.686 124.734 121.223 -0.292 0.000 2.329 109 L HA 0.543 4.883 4.340 -0.001 0.000 0.279 109 L C -0.146 176.612 176.870 -0.187 0.000 1.014 109 L CA -0.635 54.089 54.840 -0.193 0.000 0.814 109 L CB 1.868 43.823 42.059 -0.173 0.000 1.257 109 L HN 0.531 nan 8.230 nan 0.000 0.424 110 D N 2.389 122.701 120.400 -0.147 0.000 2.325 110 D HA 0.174 4.814 4.640 -0.001 0.000 0.251 110 D C 0.334 176.514 176.300 -0.200 0.000 1.196 110 D CA -0.203 53.704 54.000 -0.156 0.000 0.866 110 D CB 1.652 42.371 40.800 -0.134 0.000 1.101 110 D HN 0.294 nan 8.370 nan 0.000 0.476 111 V N 1.939 121.703 119.914 -0.249 0.000 3.085 111 V HA 0.448 4.568 4.120 -0.001 0.000 0.345 111 V C 1.538 177.283 176.094 -0.581 0.000 1.397 111 V CA 0.201 62.296 62.300 -0.342 0.000 1.165 111 V CB 0.411 32.054 31.823 -0.302 0.000 1.153 111 V HN 0.457 nan 8.190 nan 0.000 0.495 112 G N 0.209 108.693 108.800 -0.528 0.000 2.443 112 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 112 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 112 G C 1.022 175.456 174.900 -0.777 0.000 1.131 112 G CA 0.927 45.608 45.100 -0.699 0.000 0.775 112 G HN 0.485 nan 8.290 nan 0.000 0.547 113 D N 0.948 120.972 120.400 -0.626 0.000 2.309 113 D HA -0.025 4.615 4.640 -0.001 0.000 0.212 113 D C 2.666 178.696 176.300 -0.450 0.000 0.968 113 D CA 0.865 54.489 54.000 -0.627 0.000 0.882 113 D CB -0.091 40.475 40.800 -0.389 0.000 0.918 113 D HN 0.325 nan 8.370 nan 0.000 0.503 114 A N -0.085 122.412 122.820 -0.538 0.000 1.933 114 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 114 A C 1.868 179.254 177.584 -0.329 0.000 1.175 114 A CA 0.929 52.683 52.037 -0.473 0.000 0.628 114 A CB -0.984 17.558 19.000 -0.763 0.000 0.814 114 A HN 0.388 nan 8.150 nan 0.000 0.444 115 Y N -2.426 117.744 120.300 -0.215 0.000 2.509 115 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 115 Y C 1.459 177.547 175.900 0.312 0.000 1.133 115 Y CA -0.203 57.893 58.100 -0.007 0.000 1.283 115 Y CB -0.109 38.387 38.460 0.059 0.000 1.001 115 Y HN 0.282 nan 8.280 nan 0.000 0.555 116 F N -0.457 119.564 119.950 0.118 0.000 2.805 116 F HA -0.072 4.455 4.527 -0.001 0.000 0.301 116 F C 1.761 177.642 175.800 0.135 0.000 1.196 116 F CA 0.138 58.220 58.000 0.137 0.000 1.439 116 F CB -0.516 38.540 39.000 0.093 0.000 1.117 116 F HN -0.057 nan 8.300 nan 0.000 0.581 117 S N -1.458 114.436 115.700 0.323 0.000 2.527 117 S HA 0.141 4.611 4.470 -0.001 0.000 0.227 117 S C 0.663 175.410 174.600 0.245 0.000 1.059 117 S CA -0.060 58.293 58.200 0.254 0.000 0.919 117 S CB 0.501 63.857 63.200 0.260 0.000 0.805 117 S HN -0.116 nan 8.310 nan 0.000 0.500 118 V N 4.844 124.933 119.914 0.292 0.000 2.432 118 V HA 0.284 4.404 4.120 -0.001 0.000 0.271 118 V C -2.513 173.703 176.094 0.203 0.000 1.046 118 V CA -2.035 60.425 62.300 0.266 0.000 0.945 118 V CB 0.585 32.618 31.823 0.351 0.000 0.992 118 V HN 0.119 nan 8.190 nan 0.000 0.471 119 P HA 0.154 nan 4.420 nan 0.000 0.269 119 P C -0.705 176.668 177.300 0.121 0.000 1.215 119 P CA -0.263 62.911 63.100 0.123 0.000 0.780 119 P CB 0.577 32.338 31.700 0.101 0.000 0.898 120 L N 2.387 123.673 121.223 0.104 0.000 2.317 120 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 120 L C -0.162 176.757 176.870 0.081 0.000 1.024 120 L CA -0.793 54.100 54.840 0.090 0.000 0.810 120 L CB 0.807 42.911 42.059 0.076 0.000 1.240 120 L HN 0.215 nan 8.230 nan 0.000 0.427 121 D N 3.372 123.816 120.400 0.074 0.000 2.923 121 D HA -0.144 4.496 4.640 -0.001 0.000 0.220 121 D C 0.983 177.344 176.300 0.102 0.000 1.099 121 D CA 0.665 54.718 54.000 0.088 0.000 0.807 121 D CB 0.809 41.660 40.800 0.087 0.000 1.155 121 D HN 0.652 nan 8.370 nan 0.000 0.524 122 E N 3.075 123.320 120.200 0.074 0.000 2.114 122 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 122 E C 0.732 177.353 176.600 0.035 0.000 1.008 122 E CA 1.309 57.738 56.400 0.048 0.000 0.810 122 E CB 0.043 29.764 29.700 0.037 0.000 0.739 122 E HN 0.649 nan 8.360 nan 0.000 0.456 123 D N -1.103 119.334 120.400 0.062 0.000 2.328 123 D HA -0.006 4.634 4.640 -0.001 0.000 0.226 123 D C 1.014 177.336 176.300 0.037 0.000 1.066 123 D CA 0.061 54.078 54.000 0.028 0.000 0.861 123 D CB -0.084 40.752 40.800 0.061 0.000 0.912 123 D HN 0.115 nan 8.370 nan 0.000 0.521 124 F N 0.891 120.795 119.950 -0.077 0.000 2.717 124 F HA 0.182 4.709 4.527 -0.001 0.000 0.297 124 F C 1.981 177.673 175.800 -0.180 0.000 1.113 124 F CA -0.085 57.881 58.000 -0.055 0.000 1.319 124 F CB 0.408 39.387 39.000 -0.035 0.000 1.097 124 F HN -0.284 nan 8.300 nan 0.000 0.595 125 R N 1.116 121.583 120.500 -0.055 0.000 2.127 125 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 125 R C 2.050 178.234 176.300 -0.194 0.000 1.134 125 R CA 1.814 57.870 56.100 -0.072 0.000 0.975 125 R CB -0.464 29.829 30.300 -0.012 0.000 0.865 125 R HN 0.375 nan 8.270 nan 0.000 0.447 126 K N -0.426 119.752 120.400 -0.371 0.000 2.283 126 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 126 K C 0.870 177.240 176.600 -0.383 0.000 1.048 126 K CA 1.262 57.347 56.287 -0.336 0.000 0.948 126 K CB -0.154 32.126 32.500 -0.366 0.000 0.742 126 K HN 0.180 nan 8.250 nan 0.000 0.458 127 Y N 2.503 122.497 120.300 -0.510 0.000 2.578 127 Y HA -0.022 4.528 4.550 -0.001 0.000 0.297 127 Y C 1.696 177.402 175.900 -0.323 0.000 1.176 127 Y CA 0.814 58.502 58.100 -0.687 0.000 1.315 127 Y CB -0.086 37.647 38.460 -1.212 0.000 1.031 127 Y HN 0.279 nan 8.280 nan 0.000 0.524 128 T N -2.703 111.846 114.554 -0.008 0.000 3.248 128 T HA 0.620 4.969 4.350 -0.001 0.000 0.271 128 T C 0.497 175.443 174.700 0.410 0.000 1.005 128 T CA -0.286 61.974 62.100 0.266 0.000 0.902 128 T CB -0.576 68.440 68.868 0.247 0.000 1.102 128 T HN 0.141 nan 8.240 nan 0.000 0.548 129 A N 1.921 124.889 122.820 0.246 0.000 2.450 129 A HA 0.632 4.951 4.320 -0.001 0.000 0.255 129 A C -0.149 177.592 177.584 0.261 0.000 1.096 129 A CA -0.619 51.518 52.037 0.167 0.000 0.778 129 A CB -0.319 18.734 19.000 0.089 0.000 1.031 129 A HN 0.765 nan 8.150 nan 0.000 0.494 130 F N -0.526 119.469 119.950 0.074 0.000 2.629 130 F HA 0.841 5.367 4.527 -0.001 0.000 0.316 130 F C -0.292 175.520 175.800 0.020 0.000 1.081 130 F CA -0.994 57.014 58.000 0.014 0.000 0.954 130 F CB 1.417 40.401 39.000 -0.026 0.000 1.337 130 F HN 0.284 nan 8.300 nan 0.000 0.474 131 T N 2.521 117.157 114.554 0.137 0.000 2.840 131 T HA 0.516 4.865 4.350 -0.001 0.000 0.287 131 T C -0.416 174.338 174.700 0.091 0.000 0.991 131 T CA -0.358 61.759 62.100 0.028 0.000 0.964 131 T CB 1.120 69.978 68.868 -0.017 0.000 0.954 131 T HN 0.562 nan 8.240 nan 0.000 0.438 132 I N 6.504 127.136 120.570 0.103 0.000 2.363 132 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 132 I C -1.698 174.422 176.117 0.005 0.000 1.075 132 I CA -1.984 59.357 61.300 0.067 0.000 1.333 132 I CB 0.660 38.720 38.000 0.100 0.000 1.415 132 I HN 0.313 nan 8.210 nan 0.000 0.502 133 P HA 0.126 nan 4.420 nan 0.000 0.275 133 P C -0.641 176.640 177.300 -0.031 0.000 1.266 133 P CA -0.355 62.728 63.100 -0.030 0.000 0.793 133 P CB 1.009 32.688 31.700 -0.034 0.000 1.074 134 S N -0.727 114.955 115.700 -0.031 0.000 2.568 134 S HA 0.553 5.023 4.470 -0.001 0.000 0.293 134 S C -0.025 174.557 174.600 -0.030 0.000 1.089 134 S CA -0.963 57.218 58.200 -0.032 0.000 0.945 134 S CB 0.570 63.751 63.200 -0.032 0.000 1.077 134 S HN 0.263 nan 8.310 nan 0.000 0.485 135 I N 2.623 123.175 120.570 -0.031 0.000 2.588 135 I HA 0.150 4.320 4.170 -0.001 0.000 0.283 135 I C 1.052 177.155 176.117 -0.023 0.000 1.119 135 I CA 0.134 61.417 61.300 -0.028 0.000 1.419 135 I CB -0.090 37.892 38.000 -0.029 0.000 1.394 135 I HN 0.989 nan 8.210 nan 0.000 0.562 136 N N 4.433 123.121 118.700 -0.021 0.000 2.693 136 N HA -0.302 4.438 4.740 -0.001 0.000 0.249 136 N C 0.156 175.655 175.510 -0.017 0.000 1.119 136 N CA 1.258 54.298 53.050 -0.017 0.000 0.717 136 N CB -1.331 37.147 38.487 -0.015 0.000 1.071 136 N HN 0.871 nan 8.380 nan 0.000 0.555 137 N N -1.516 117.172 118.700 -0.019 0.000 2.693 137 N HA -0.317 4.422 4.740 -0.001 0.000 0.249 137 N C 0.867 176.364 175.510 -0.021 0.000 1.119 137 N CA 0.999 54.038 53.050 -0.020 0.000 0.717 137 N CB -0.669 37.808 38.487 -0.017 0.000 1.071 137 N HN 0.843 nan 8.380 nan 0.000 0.555 138 E N 0.225 120.412 120.200 -0.022 0.000 2.085 138 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 138 E C 0.791 177.376 176.600 -0.025 0.000 0.994 138 E CA 1.551 57.938 56.400 -0.022 0.000 0.801 138 E CB 0.164 29.851 29.700 -0.021 0.000 0.743 138 E HN 0.472 nan 8.360 nan 0.000 0.453 139 T N -2.324 112.213 114.554 -0.029 0.000 2.907 139 T HA 0.576 4.925 4.350 -0.001 0.000 0.290 139 T C -2.767 171.910 174.700 -0.038 0.000 1.066 139 T CA -2.267 59.813 62.100 -0.034 0.000 1.012 139 T CB 1.507 70.353 68.868 -0.037 0.000 1.184 139 T HN -0.171 nan 8.240 nan 0.000 0.522 140 P HA 0.362 nan 4.420 nan 0.000 0.271 140 P C 0.583 177.848 177.300 -0.059 0.000 1.218 140 P CA -0.056 63.013 63.100 -0.052 0.000 0.780 140 P CB 0.067 31.732 31.700 -0.060 0.000 0.901 141 G N 1.978 110.744 108.800 -0.058 0.000 2.630 141 G HA2 0.197 4.157 3.960 -0.001 0.000 0.236 141 G HA3 0.197 4.157 3.960 -0.001 0.000 0.236 141 G C -0.246 174.600 174.900 -0.091 0.000 1.248 141 G CA -0.524 44.541 45.100 -0.059 0.000 0.844 141 G HN 0.444 nan 8.290 nan 0.000 0.588 142 I N 1.190 121.707 120.570 -0.088 0.000 2.325 142 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 142 I C 0.649 176.621 176.117 -0.241 0.000 1.019 142 I CA -0.172 61.026 61.300 -0.170 0.000 1.302 142 I CB 0.834 38.777 38.000 -0.094 0.000 1.401 142 I HN 0.317 nan 8.210 nan 0.000 0.485 143 R N 5.906 126.171 120.500 -0.393 0.000 2.604 143 R HA 0.682 5.021 4.340 -0.001 0.000 0.287 143 R C -1.525 174.387 176.300 -0.647 0.000 0.970 143 R CA -0.898 54.960 56.100 -0.403 0.000 0.946 143 R CB 1.921 32.061 30.300 -0.267 0.000 1.127 143 R HN 0.419 nan 8.270 nan 0.000 0.473 144 Y N 0.074 119.986 120.300 -0.647 0.000 2.562 144 Y HA 0.203 4.752 4.550 -0.001 0.000 0.345 144 Y C -0.175 175.356 175.900 -0.615 0.000 1.045 144 Y CA -0.923 56.760 58.100 -0.695 0.000 1.028 144 Y CB 2.419 40.279 38.460 -1.001 0.000 1.297 144 Y HN 0.535 nan 8.280 nan 0.000 0.463 145 Q N -0.088 119.622 119.800 -0.150 0.000 2.496 145 Q HA 0.589 4.929 4.340 -0.001 0.000 0.286 145 Q C -1.917 174.102 176.000 0.030 0.000 1.103 145 Q CA -1.178 54.626 55.803 0.001 0.000 0.813 145 Q CB 2.263 31.003 28.738 0.002 0.000 1.444 145 Q HN 0.627 nan 8.270 nan 0.000 0.443 146 Y N 0.732 121.096 120.300 0.106 0.000 2.301 146 Y HA 0.250 4.800 4.550 -0.000 0.000 0.325 146 Y C 0.855 176.761 175.900 0.010 0.000 1.203 146 Y CA -0.003 58.136 58.100 0.065 0.000 1.255 146 Y CB 1.191 39.693 38.460 0.069 0.000 1.232 146 Y HN 0.704 nan 8.280 nan 0.000 0.501 147 N N 0.469 119.243 118.700 0.124 0.000 2.407 147 N HA 0.046 4.785 4.740 -0.001 0.000 0.182 147 N C -0.124 175.451 175.510 0.108 0.000 1.079 147 N CA 0.470 53.570 53.050 0.084 0.000 0.882 147 N CB 0.584 39.092 38.487 0.034 0.000 1.106 147 N HN 0.381 nan 8.380 nan 0.000 0.461 148 V N -0.873 119.122 119.914 0.136 0.000 3.211 148 V HA 0.470 4.590 4.120 -0.001 0.000 0.319 148 V C 0.508 176.696 176.094 0.156 0.000 1.096 148 V CA -1.081 61.300 62.300 0.136 0.000 1.029 148 V CB 1.058 32.934 31.823 0.088 0.000 1.137 148 V HN -0.088 nan 8.190 nan 0.000 0.453 149 L N 3.362 124.693 121.223 0.180 0.000 2.559 149 L HA 0.279 4.618 4.340 -0.001 0.000 0.274 149 L C -2.042 174.923 176.870 0.158 0.000 1.205 149 L CA -1.009 53.932 54.840 0.168 0.000 0.907 149 L CB 0.476 42.639 42.059 0.174 0.000 1.153 149 L HN 0.583 nan 8.230 nan 0.000 0.490 150 P HA 0.165 nan 4.420 nan 0.000 0.290 150 P C -1.099 176.302 177.300 0.169 0.000 1.276 150 P CA -0.689 62.256 63.100 -0.257 0.000 0.808 150 P CB 0.959 32.128 31.700 -0.886 0.000 0.966 151 Q N 0.913 120.937 119.800 0.373 0.000 2.395 151 Q HA 0.323 4.662 4.340 -0.001 0.000 0.271 151 Q C 1.288 177.480 176.000 0.320 0.000 1.026 151 Q CA 0.955 56.972 55.803 0.357 0.000 0.900 151 Q CB -0.085 28.803 28.738 0.250 0.000 1.266 151 Q HN 0.873 nan 8.270 nan 0.000 0.430 152 G N 0.972 109.946 108.800 0.290 0.000 2.299 152 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.237 152 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.237 152 G C -0.600 174.518 174.900 0.362 0.000 1.027 152 G CA -0.021 45.291 45.100 0.354 0.000 0.619 152 G HN 0.667 nan 8.290 nan 0.000 0.513 153 W N 3.090 124.360 121.300 -0.050 0.000 2.316 153 W HA 0.705 5.364 4.660 -0.000 0.000 0.311 153 W C 1.113 177.420 176.519 -0.354 0.000 1.217 153 W CA -0.645 56.481 57.345 -0.365 0.000 1.199 153 W CB 0.737 29.768 29.460 -0.715 0.000 1.202 153 W HN 0.013 nan 8.180 nan 0.000 0.528 154 K N 3.354 123.244 120.400 -0.849 0.000 2.504 154 K HA -0.019 4.301 4.320 -0.001 0.000 0.195 154 K C 1.860 177.785 176.600 -1.125 0.000 1.036 154 K CA 0.901 56.548 56.287 -1.065 0.000 0.984 154 K CB -0.003 31.442 32.500 -1.759 0.000 0.788 154 K HN 0.782 nan 8.250 nan 0.000 0.488 155 G N 0.790 108.280 108.800 -2.183 0.000 2.430 155 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 155 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 155 G C 1.502 175.683 174.900 -1.198 0.000 1.146 155 G CA 0.263 44.066 45.100 -2.162 0.000 0.793 155 G HN 0.156 nan 8.290 nan 0.000 0.537 156 S N 1.717 116.823 115.700 -0.990 0.000 2.368 156 S HA -0.077 4.393 4.470 -0.001 0.000 0.225 156 S C 0.125 174.267 174.600 -0.763 0.000 1.030 156 S CA 1.549 59.316 58.200 -0.720 0.000 0.999 156 S CB -0.816 61.843 63.200 -0.901 0.000 0.844 156 S HN 0.417 nan 8.310 nan 0.000 0.459 157 P HA 0.118 nan 4.420 nan 0.000 0.222 157 P C 1.244 178.497 177.300 -0.079 0.000 1.153 157 P CA 1.169 64.124 63.100 -0.242 0.000 0.798 157 P CB -0.064 31.546 31.700 -0.150 0.000 0.796 158 A N 0.393 123.133 122.820 -0.133 0.000 1.898 158 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 158 A C 2.279 179.890 177.584 0.046 0.000 1.181 158 A CA 1.212 53.247 52.037 -0.002 0.000 0.620 158 A CB -1.498 17.561 19.000 0.099 0.000 0.819 158 A HN 0.118 nan 8.150 nan 0.000 0.442 159 I N -2.284 118.320 120.570 0.057 0.000 2.676 159 I HA -0.096 4.074 4.170 -0.001 0.000 0.259 159 I C 1.869 178.061 176.117 0.124 0.000 1.194 159 I CA 0.930 62.298 61.300 0.113 0.000 1.473 159 I CB -0.036 38.029 38.000 0.109 0.000 1.096 159 I HN 0.417 nan 8.210 nan 0.000 0.443 160 F N 0.834 120.764 119.950 -0.032 0.000 2.695 160 F HA 0.084 4.611 4.527 -0.000 0.000 0.303 160 F C 2.206 178.022 175.800 0.027 0.000 1.091 160 F CA 0.136 58.157 58.000 0.035 0.000 1.300 160 F CB -0.039 39.035 39.000 0.124 0.000 1.071 160 F HN -0.044 nan 8.300 nan 0.000 0.578 161 Q N -0.017 119.821 119.800 0.064 0.000 2.077 161 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 161 Q C 2.111 178.046 176.000 -0.107 0.000 0.989 161 Q CA 2.383 58.191 55.803 0.010 0.000 0.853 161 Q CB -0.159 28.587 28.738 0.012 0.000 0.907 161 Q HN 0.369 nan 8.270 nan 0.000 0.418 162 S N 0.019 115.633 115.700 -0.144 0.000 2.382 162 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 162 S C 2.001 176.442 174.600 -0.266 0.000 1.027 162 S CA 1.291 59.396 58.200 -0.158 0.000 0.991 162 S CB -0.122 63.009 63.200 -0.115 0.000 0.823 162 S HN 0.383 nan 8.310 nan 0.000 0.469 163 S N 1.113 116.510 115.700 -0.505 0.000 2.406 163 S HA 0.045 4.515 4.470 -0.001 0.000 0.228 163 S C 1.809 176.017 174.600 -0.653 0.000 1.020 163 S CA 0.869 58.641 58.200 -0.714 0.000 0.965 163 S CB -0.258 62.169 63.200 -1.289 0.000 0.798 163 S HN 0.355 nan 8.310 nan 0.000 0.488 164 M N 2.025 121.330 119.600 -0.491 0.000 2.132 164 M HA -0.024 4.456 4.480 -0.001 0.000 0.263 164 M C 2.084 178.291 176.300 -0.155 0.000 1.065 164 M CA 1.554 56.782 55.300 -0.120 0.000 1.122 164 M CB -1.336 31.345 32.600 0.135 0.000 1.365 164 M HN 0.136 nan 8.290 nan 0.000 0.411 165 T N 0.620 115.093 114.554 -0.135 0.000 2.652 165 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 165 T C 1.818 176.442 174.700 -0.128 0.000 1.039 165 T CA 1.894 63.936 62.100 -0.097 0.000 1.153 165 T CB -0.279 68.549 68.868 -0.067 0.000 0.863 165 T HN 0.422 nan 8.240 nan 0.000 0.428 166 K N 0.526 120.824 120.400 -0.170 0.000 2.015 166 K HA -0.138 4.181 4.320 -0.001 0.000 0.216 166 K C 2.264 178.723 176.600 -0.236 0.000 1.052 166 K CA 1.749 57.944 56.287 -0.154 0.000 0.937 166 K CB -0.452 31.958 32.500 -0.151 0.000 0.719 166 K HN 0.353 nan 8.250 nan 0.000 0.446 167 I N 0.967 121.231 120.570 -0.511 0.000 2.264 167 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 167 I C 2.063 177.998 176.117 -0.304 0.000 1.111 167 I CA 1.138 62.001 61.300 -0.729 0.000 1.382 167 I CB -0.096 37.307 38.000 -0.995 0.000 1.060 167 I HN 0.229 nan 8.210 nan 0.000 0.418 168 L N -0.117 120.990 121.223 -0.194 0.000 2.567 168 L HA -0.002 4.338 4.340 -0.001 0.000 0.225 168 L C 2.445 179.301 176.870 -0.023 0.000 1.119 168 L CA 0.075 54.858 54.840 -0.096 0.000 0.871 168 L CB -0.320 41.703 42.059 -0.061 0.000 1.036 168 L HN 0.201 nan 8.230 nan 0.000 0.459 169 E N 1.499 121.682 120.200 -0.030 0.000 2.058 169 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 169 E C -0.553 176.057 176.600 0.017 0.000 0.997 169 E CA 1.695 58.094 56.400 -0.001 0.000 0.801 169 E CB -0.824 28.877 29.700 0.000 0.000 0.746 169 E HN 0.303 nan 8.360 nan 0.000 0.450 170 P HA -0.105 nan 4.420 nan 0.000 0.215 170 P C 1.483 178.780 177.300 -0.004 0.000 1.157 170 P CA 0.999 64.131 63.100 0.053 0.000 0.863 170 P CB -0.399 31.389 31.700 0.147 0.000 0.787 171 F N 0.771 120.565 119.950 -0.260 0.000 2.161 171 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 171 F C 2.216 177.928 175.800 -0.147 0.000 1.089 171 F CA 1.554 59.360 58.000 -0.323 0.000 1.282 171 F CB -0.300 38.387 39.000 -0.522 0.000 1.010 171 F HN -0.273 nan 8.300 nan 0.000 0.485 172 R N 0.149 120.639 120.500 -0.017 0.000 2.075 172 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 172 R C 2.340 178.575 176.300 -0.108 0.000 1.126 172 R CA 1.681 57.749 56.100 -0.054 0.000 0.963 172 R CB -0.438 29.871 30.300 0.016 0.000 0.858 172 R HN 0.229 nan 8.270 nan 0.000 0.435 173 K N 0.967 121.322 120.400 -0.075 0.000 2.103 173 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 173 K C 1.858 178.398 176.600 -0.101 0.000 1.048 173 K CA 1.681 57.930 56.287 -0.064 0.000 0.930 173 K CB 0.128 32.611 32.500 -0.028 0.000 0.716 173 K HN 0.201 nan 8.250 nan 0.000 0.444 174 Q N -0.432 119.273 119.800 -0.159 0.000 2.389 174 Q HA -0.003 4.336 4.340 -0.001 0.000 0.204 174 Q C -0.364 175.487 176.000 -0.249 0.000 0.944 174 Q CA 0.683 56.380 55.803 -0.178 0.000 0.908 174 Q CB 0.367 29.003 28.738 -0.170 0.000 1.002 174 Q HN 0.283 nan 8.270 nan 0.000 0.493 175 N N 0.514 119.011 118.700 -0.338 0.000 2.750 175 N HA 0.102 4.842 4.740 -0.001 0.000 0.253 175 N C -2.338 173.061 175.510 -0.186 0.000 1.408 175 N CA -0.911 51.958 53.050 -0.301 0.000 0.780 175 N CB 1.377 39.567 38.487 -0.495 0.000 1.191 175 N HN -0.030 nan 8.380 nan 0.000 0.511 176 P HA -0.019 nan 4.420 nan 0.000 0.230 176 P C -0.242 177.028 177.300 -0.049 0.000 1.158 176 P CA 0.965 64.022 63.100 -0.071 0.000 0.769 176 P CB 0.449 32.116 31.700 -0.054 0.000 0.807 177 D N -0.454 119.915 120.400 -0.052 0.000 2.395 177 D HA 0.240 4.879 4.640 -0.001 0.000 0.226 177 D C 0.333 176.625 176.300 -0.015 0.000 1.146 177 D CA 0.101 54.083 54.000 -0.030 0.000 0.830 177 D CB -0.148 40.636 40.800 -0.027 0.000 0.958 177 D HN 0.223 nan 8.370 nan 0.000 0.501 178 I N 0.697 121.259 120.570 -0.013 0.000 2.433 178 I HA 0.246 4.416 4.170 -0.001 0.000 0.292 178 I C -0.396 175.754 176.117 0.056 0.000 1.001 178 I CA -1.015 60.307 61.300 0.037 0.000 1.119 178 I CB 2.326 40.367 38.000 0.069 0.000 1.289 178 I HN -0.351 nan 8.210 nan 0.000 0.438 179 V N 7.404 127.357 119.914 0.064 0.000 2.407 179 V HA 0.418 4.538 4.120 -0.001 0.000 0.278 179 V C 0.064 176.222 176.094 0.107 0.000 1.037 179 V CA -0.334 62.000 62.300 0.056 0.000 0.900 179 V CB 1.363 33.191 31.823 0.008 0.000 0.983 179 V HN 0.440 nan 8.190 nan 0.000 0.459 180 I N 5.530 126.173 120.570 0.121 0.000 2.410 180 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 180 I C -1.258 174.990 176.117 0.217 0.000 1.009 180 I CA -0.651 60.740 61.300 0.152 0.000 1.111 180 I CB 1.672 39.743 38.000 0.118 0.000 1.262 180 I HN 0.573 nan 8.210 nan 0.000 0.443 181 Y N 6.167 126.536 120.300 0.115 0.000 2.429 181 Y HA 0.452 5.002 4.550 -0.000 0.000 0.342 181 Y C -0.573 175.475 175.900 0.247 0.000 1.004 181 Y CA -1.028 57.154 58.100 0.137 0.000 1.075 181 Y CB 1.812 40.318 38.460 0.076 0.000 1.214 181 Y HN 0.550 nan 8.280 nan 0.000 0.455 182 Q N 5.320 124.908 119.800 -0.353 0.000 2.333 182 Q HA 0.366 4.705 4.340 -0.001 0.000 0.265 182 Q C -2.354 173.300 176.000 -0.576 0.000 0.989 182 Q CA -0.781 54.849 55.803 -0.288 0.000 0.842 182 Q CB 1.218 29.912 28.738 -0.073 0.000 1.262 182 Q HN 0.746 nan 8.270 nan 0.000 0.451 183 Y N 7.135 127.242 120.300 -0.323 0.000 2.327 183 Y HA 0.325 4.874 4.550 -0.001 0.000 0.325 183 Y C -0.004 175.944 175.900 0.080 0.000 0.999 183 Y CA -0.464 57.545 58.100 -0.152 0.000 1.195 183 Y CB 0.722 39.164 38.460 -0.030 0.000 1.132 183 Y HN 0.916 nan 8.280 nan 0.000 0.455 184 M N 1.444 120.806 119.600 -0.396 0.000 7.319 184 M HA -0.393 4.087 4.480 -0.001 0.000 0.313 184 M C 0.286 176.653 176.300 0.111 0.000 0.480 184 M CA 2.044 57.242 55.300 -0.171 0.000 1.311 184 M CB -1.309 31.249 32.600 -0.070 0.000 0.421 184 M HN 0.651 nan 8.290 nan 0.000 0.747 185 D N 1.262 121.770 120.400 0.181 0.000 2.349 185 D HA 0.145 4.784 4.640 -0.001 0.000 0.224 185 D C -0.078 176.224 176.300 0.003 0.000 1.029 185 D CA 0.703 54.765 54.000 0.103 0.000 0.879 185 D CB -0.022 40.816 40.800 0.063 0.000 0.906 185 D HN 0.309 nan 8.370 nan 0.000 0.528 186 D N 0.284 120.736 120.400 0.087 0.000 2.252 186 D HA 0.276 4.916 4.640 -0.001 0.000 0.245 186 D C -0.408 175.851 176.300 -0.069 0.000 1.009 186 D CA -0.634 53.348 54.000 -0.031 0.000 0.870 186 D CB 2.459 43.238 40.800 -0.036 0.000 1.251 186 D HN -0.134 nan 8.370 nan 0.000 0.460 187 L N 1.849 122.959 121.223 -0.188 0.000 2.317 187 L HA 0.344 4.684 4.340 -0.001 0.000 0.281 187 L C -1.234 175.480 176.870 -0.259 0.000 1.024 187 L CA -0.582 54.184 54.840 -0.124 0.000 0.810 187 L CB 0.756 42.746 42.059 -0.116 0.000 1.240 187 L HN 0.257 nan 8.230 nan 0.000 0.427 188 Y N 3.356 123.681 120.300 0.041 0.000 2.335 188 Y HA 0.615 5.164 4.550 -0.001 0.000 0.338 188 Y C -0.248 175.690 175.900 0.063 0.000 0.977 188 Y CA -0.779 57.362 58.100 0.068 0.000 1.114 188 Y CB 1.870 40.425 38.460 0.159 0.000 1.182 188 Y HN 0.203 nan 8.280 nan 0.000 0.463 189 V N 2.957 122.955 119.914 0.139 0.000 2.443 189 V HA 0.730 4.850 4.120 -0.001 0.000 0.293 189 V C 0.104 176.303 176.094 0.175 0.000 1.021 189 V CA -0.841 61.536 62.300 0.129 0.000 0.848 189 V CB 1.481 33.335 31.823 0.052 0.000 0.998 189 V HN 0.926 nan 8.190 nan 0.000 0.424 190 G N 2.754 111.644 108.800 0.151 0.000 2.470 190 G HA2 0.731 4.691 3.960 -0.001 0.000 0.320 190 G HA3 0.731 4.691 3.960 -0.001 0.000 0.320 190 G C -0.389 174.587 174.900 0.127 0.000 1.245 190 G CA -0.142 45.024 45.100 0.110 0.000 0.935 190 G HN 0.928 nan 8.290 nan 0.000 0.476 191 S N 0.161 115.940 115.700 0.131 0.000 2.697 191 S HA 0.528 4.998 4.470 -0.001 0.000 0.289 191 S C -0.565 174.042 174.600 0.012 0.000 1.149 191 S CA -0.787 57.479 58.200 0.111 0.000 0.850 191 S CB 2.403 65.750 63.200 0.246 0.000 1.151 191 S HN 0.308 nan 8.310 nan 0.000 0.491 192 D N 0.548 120.957 120.400 0.015 0.000 2.363 192 D HA 0.296 4.936 4.640 -0.001 0.000 0.214 192 D C 0.400 176.702 176.300 0.003 0.000 1.093 192 D CA 0.036 54.026 54.000 -0.016 0.000 0.837 192 D CB 0.027 40.816 40.800 -0.019 0.000 0.948 192 D HN 0.428 nan 8.370 nan 0.000 0.507 193 L N 1.442 122.695 121.223 0.050 0.000 2.479 193 L HA 0.029 4.369 4.340 -0.001 0.000 0.270 193 L C 1.145 178.044 176.870 0.049 0.000 1.236 193 L CA -0.371 54.509 54.840 0.067 0.000 0.823 193 L CB 0.139 42.273 42.059 0.126 0.000 1.098 193 L HN -0.016 nan 8.230 nan 0.000 0.500 194 E N 0.833 121.059 120.200 0.044 0.000 2.422 194 E HA -0.066 4.284 4.350 -0.001 0.000 0.260 194 E C 0.677 177.321 176.600 0.073 0.000 1.108 194 E CA -0.174 56.247 56.400 0.034 0.000 0.943 194 E CB 0.531 30.247 29.700 0.026 0.000 0.961 194 E HN 0.459 nan 8.360 nan 0.000 0.443 195 I N 2.575 123.182 120.570 0.060 0.000 2.286 195 I HA -0.014 4.155 4.170 -0.001 0.000 0.248 195 I C 1.768 177.967 176.117 0.137 0.000 1.115 195 I CA 2.258 63.622 61.300 0.107 0.000 1.392 195 I CB -0.830 37.216 38.000 0.076 0.000 1.065 195 I HN 0.762 nan 8.210 nan 0.000 0.418 196 G N -0.335 108.518 108.800 0.088 0.000 2.418 196 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 196 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 196 G C 1.504 176.451 174.900 0.078 0.000 1.158 196 G CA 0.830 45.975 45.100 0.075 0.000 0.771 196 G HN 0.567 nan 8.290 nan 0.000 0.545 197 Q N -0.662 119.188 119.800 0.082 0.000 2.119 197 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 197 Q C 2.245 178.303 176.000 0.095 0.000 0.972 197 Q CA 1.365 57.214 55.803 0.075 0.000 0.847 197 Q CB -0.291 28.487 28.738 0.067 0.000 0.903 197 Q HN 0.711 nan 8.270 nan 0.000 0.433 198 H N 1.256 120.353 119.070 0.045 0.000 2.290 198 H HA -0.063 4.492 4.556 -0.001 0.000 0.298 198 H C 2.015 177.376 175.328 0.056 0.000 1.087 198 H CA 1.892 57.972 56.048 0.053 0.000 1.291 198 H CB 0.147 29.939 29.762 0.051 0.000 1.369 198 H HN 0.021 nan 8.280 nan 0.000 0.492 199 R N -0.794 119.734 120.500 0.046 0.000 2.117 199 R HA -0.120 4.220 4.340 -0.001 0.000 0.243 199 R C 2.336 178.616 176.300 -0.034 0.000 1.143 199 R CA 1.889 57.983 56.100 -0.010 0.000 0.968 199 R CB -0.343 29.995 30.300 0.062 0.000 0.863 199 R HN 0.386 nan 8.270 nan 0.000 0.444 200 T N 0.861 115.417 114.554 0.002 0.000 2.788 200 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 200 T C 1.616 176.331 174.700 0.026 0.000 1.044 200 T CA 0.980 63.091 62.100 0.018 0.000 1.139 200 T CB 0.022 68.911 68.868 0.035 0.000 0.867 200 T HN 0.119 nan 8.240 nan 0.000 0.454 201 K N 0.724 121.128 120.400 0.008 0.000 2.155 201 K HA 0.102 4.422 4.320 -0.001 0.000 0.203 201 K C 2.122 178.758 176.600 0.061 0.000 1.052 201 K CA 0.547 56.889 56.287 0.092 0.000 0.948 201 K CB -0.263 32.287 32.500 0.083 0.000 0.728 201 K HN 0.312 nan 8.250 nan 0.000 0.448 202 I N 1.221 121.721 120.570 -0.117 0.000 2.315 202 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 202 I C 2.281 178.334 176.117 -0.107 0.000 1.117 202 I CA 1.213 62.416 61.300 -0.163 0.000 1.404 202 I CB -0.855 37.026 38.000 -0.198 0.000 1.071 202 I HN 0.138 nan 8.210 nan 0.000 0.419 203 E N 1.395 121.566 120.200 -0.048 0.000 2.106 203 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 203 E C 2.046 178.653 176.600 0.012 0.000 0.984 203 E CA 1.327 57.714 56.400 -0.021 0.000 0.806 203 E CB -0.098 29.601 29.700 -0.002 0.000 0.750 203 E HN 0.423 nan 8.360 nan 0.000 0.458 204 E N 0.019 120.266 120.200 0.078 0.000 2.097 204 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 204 E C 2.146 178.847 176.600 0.169 0.000 1.000 204 E CA 1.109 57.621 56.400 0.187 0.000 0.804 204 E CB -0.220 29.716 29.700 0.393 0.000 0.740 204 E HN 0.287 nan 8.360 nan 0.000 0.454 205 L N 0.571 121.712 121.223 -0.137 0.000 2.046 205 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 205 L C 2.489 179.260 176.870 -0.165 0.000 1.077 205 L CA 1.297 55.837 54.840 -0.499 0.000 0.747 205 L CB -0.153 41.422 42.059 -0.805 0.000 0.896 205 L HN 0.132 nan 8.230 nan 0.000 0.432 206 R N -0.773 119.660 120.500 -0.110 0.000 2.091 206 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 206 R C 2.224 178.520 176.300 -0.007 0.000 1.136 206 R CA 1.353 57.416 56.100 -0.062 0.000 0.959 206 R CB -0.240 30.028 30.300 -0.054 0.000 0.856 206 R HN 0.483 nan 8.270 nan 0.000 0.437 207 Q N -0.199 119.604 119.800 0.005 0.000 2.084 207 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 207 Q C 1.970 177.973 176.000 0.006 0.000 0.978 207 Q CA 1.712 57.506 55.803 -0.014 0.000 0.844 207 Q CB -0.469 28.234 28.738 -0.059 0.000 0.898 207 Q HN 0.585 nan 8.270 nan 0.000 0.426 208 H N 0.157 119.253 119.070 0.044 0.000 2.293 208 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 208 H C 1.935 177.372 175.328 0.183 0.000 1.082 208 H CA 1.104 57.226 56.048 0.124 0.000 1.308 208 H CB -0.120 29.680 29.762 0.064 0.000 1.375 208 H HN 0.039 nan 8.280 nan 0.000 0.495 209 L N 0.070 121.400 121.223 0.178 0.000 2.013 209 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 209 L C 2.277 179.262 176.870 0.192 0.000 1.073 209 L CA 1.171 56.079 54.840 0.114 0.000 0.753 209 L CB -1.081 40.971 42.059 -0.013 0.000 0.890 209 L HN 0.300 nan 8.230 nan 0.000 0.432 210 L N -0.606 120.690 121.223 0.120 0.000 2.189 210 L HA -0.191 4.148 4.340 -0.001 0.000 0.214 210 L C 2.130 179.065 176.870 0.108 0.000 1.097 210 L CA 1.524 56.415 54.840 0.085 0.000 0.764 210 L CB -0.552 41.526 42.059 0.032 0.000 0.900 210 L HN 0.116 nan 8.230 nan 0.000 0.436 211 R N -2.103 118.497 120.500 0.167 0.000 2.325 211 R HA 0.003 4.343 4.340 -0.001 0.000 0.214 211 R C 0.416 176.643 176.300 -0.122 0.000 0.961 211 R CA 0.495 56.606 56.100 0.018 0.000 1.086 211 R CB -0.488 29.792 30.300 -0.034 0.000 1.037 211 R HN 0.485 nan 8.270 nan 0.000 0.493 212 W N -2.179 119.141 121.300 0.034 0.000 2.355 212 W HA 0.367 5.026 4.660 -0.001 0.000 0.303 212 W C 0.631 177.178 176.519 0.046 0.000 0.939 212 W CA 0.122 57.502 57.345 0.057 0.000 1.377 212 W CB 0.756 30.270 29.460 0.091 0.000 1.048 212 W HN 0.055 nan 8.180 nan 0.000 0.542 213 G N 1.330 110.252 108.800 0.205 0.000 2.226 213 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.176 213 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.176 213 G C -0.853 174.074 174.900 0.046 0.000 1.042 213 G CA -0.602 44.560 45.100 0.105 0.000 0.732 213 G HN 0.017 nan 8.290 nan 0.000 0.494 214 L N 2.327 123.574 121.223 0.041 0.000 2.581 214 L HA 0.468 4.808 4.340 -0.001 0.000 0.241 214 L C 1.195 178.035 176.870 -0.050 0.000 1.265 214 L CA -0.005 54.809 54.840 -0.043 0.000 0.954 214 L CB 0.531 42.559 42.059 -0.053 0.000 1.269 214 L HN 0.480 nan 8.230 nan 0.000 0.475 233 E N 2.337 122.544 120.200 0.013 0.000 2.129 233 E HA 0.423 4.773 4.350 -0.001 0.000 0.268 233 E C -1.261 175.166 176.600 -0.289 0.000 0.900 233 E CA -0.935 55.367 56.400 -0.163 0.000 0.755 233 E CB 1.522 31.162 29.700 -0.100 0.000 1.117 233 E HN 0.361 nan 8.360 nan 0.000 0.410 234 L N 2.998 124.032 121.223 -0.316 0.000 2.418 234 L HA 0.235 4.574 4.340 -0.001 0.000 0.265 234 L C 0.168 176.651 176.870 -0.645 0.000 1.143 234 L CA -0.136 54.551 54.840 -0.254 0.000 0.809 234 L CB 0.219 42.263 42.059 -0.024 0.000 1.124 234 L HN 0.589 nan 8.230 nan 0.000 0.456 235 H N 2.299 121.302 119.070 -0.112 0.000 2.569 235 H HA 0.243 4.798 4.556 -0.001 0.000 0.247 235 H C -1.849 173.097 175.328 -0.637 0.000 1.346 235 H CA -1.556 54.333 56.048 -0.267 0.000 1.502 235 H CB 1.031 30.723 29.762 -0.118 0.000 1.512 235 H HN 0.349 nan 8.280 nan 0.000 0.502 236 P HA -0.117 nan 4.420 nan 0.000 0.220 236 P C 1.132 177.878 177.300 -0.924 0.000 1.148 236 P CA 0.909 62.949 63.100 -1.767 0.000 0.803 236 P CB 0.633 31.603 31.700 -1.216 0.000 0.782 237 D N 0.078 120.213 120.400 -0.442 0.000 2.116 237 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 237 D C 1.201 177.455 176.300 -0.077 0.000 0.998 237 D CA 1.193 55.079 54.000 -0.189 0.000 0.836 237 D CB -0.515 40.212 40.800 -0.121 0.000 0.951 237 D HN 0.079 nan 8.370 nan 0.000 0.449 238 K N 0.393 120.759 120.400 -0.058 0.000 2.773 238 K HA -0.033 4.286 4.320 -0.001 0.000 0.222 238 K C -0.319 176.498 176.600 0.361 0.000 0.985 238 K CA 0.016 56.375 56.287 0.119 0.000 1.126 238 K CB -0.756 31.830 32.500 0.143 0.000 0.919 238 K HN 0.238 nan 8.250 nan 0.000 0.487 239 W N 1.370 122.702 121.300 0.053 0.000 2.376 239 W HA 0.290 4.950 4.660 -0.001 0.000 0.312 239 W C 0.562 177.108 176.519 0.045 0.000 1.060 239 W CA -0.967 56.411 57.345 0.056 0.000 1.221 239 W CB 0.727 30.209 29.460 0.036 0.000 1.281 239 W HN -0.042 nan 8.180 nan 0.000 0.456 240 T N -1.464 113.244 114.554 0.256 0.000 2.843 240 T HA 0.577 4.927 4.350 -0.001 0.000 0.302 240 T C -0.359 174.409 174.700 0.114 0.000 1.232 240 T CA -1.032 61.163 62.100 0.158 0.000 1.009 240 T CB 1.127 70.069 68.868 0.124 0.000 1.254 240 T HN 0.388 nan 8.240 nan 0.000 0.504 241 V N -0.266 119.705 119.914 0.096 0.000 2.763 241 V HA 0.413 4.533 4.120 -0.001 0.000 0.306 241 V C 0.426 176.555 176.094 0.058 0.000 1.059 241 V CA -0.415 61.932 62.300 0.077 0.000 1.138 241 V CB 0.273 32.156 31.823 0.099 0.000 0.940 241 V HN 0.980 nan 8.190 nan 0.000 0.489 242 Q N 6.429 126.245 119.800 0.026 0.000 2.553 242 Q HA 0.374 4.714 4.340 -0.001 0.000 0.221 242 Q C -2.221 173.832 176.000 0.088 0.000 1.219 242 Q CA -2.062 53.761 55.803 0.034 0.000 0.955 242 Q CB 0.174 28.896 28.738 -0.026 0.000 1.399 242 Q HN 0.806 nan 8.270 nan 0.000 0.551 243 P HA 0.012 nan 4.420 nan 0.000 0.269 243 P C -0.150 177.213 177.300 0.105 0.000 1.215 243 P CA -0.240 62.911 63.100 0.086 0.000 0.780 243 P CB 0.740 32.461 31.700 0.034 0.000 0.898 244 I N 2.229 122.865 120.570 0.110 0.000 2.668 244 I HA -0.040 4.129 4.170 -0.001 0.000 0.285 244 I C 0.774 176.917 176.117 0.042 0.000 1.168 244 I CA 0.238 61.601 61.300 0.105 0.000 1.424 244 I CB 0.334 38.383 38.000 0.082 0.000 1.377 244 I HN 0.141 nan 8.210 nan 0.000 0.560 245 V N 6.742 126.692 119.914 0.060 0.000 2.347 245 V HA 0.476 4.596 4.120 -0.001 0.000 0.280 245 V C -0.157 175.966 176.094 0.049 0.000 1.021 245 V CA -0.825 61.501 62.300 0.045 0.000 0.847 245 V CB 1.254 33.106 31.823 0.048 0.000 0.990 245 V HN 0.428 nan 8.190 nan 0.000 0.444 246 L N 7.318 128.569 121.223 0.047 0.000 2.276 246 L HA 0.503 4.843 4.340 -0.001 0.000 0.286 246 L C -1.770 175.163 176.870 0.105 0.000 1.061 246 L CA -1.669 53.221 54.840 0.082 0.000 0.807 246 L CB 1.594 43.697 42.059 0.072 0.000 1.177 246 L HN 0.492 nan 8.230 nan 0.000 0.429 247 P HA 0.080 nan 4.420 nan 0.000 0.269 247 P C -1.155 176.212 177.300 0.111 0.000 1.209 247 P CA -0.261 62.873 63.100 0.057 0.000 0.776 247 P CB 0.639 32.318 31.700 -0.035 0.000 0.876 248 E N 1.769 121.976 120.200 0.012 0.000 2.151 248 E HA 0.547 4.896 4.350 -0.001 0.000 0.275 248 E C -0.410 176.100 176.600 -0.151 0.000 0.936 248 E CA -0.710 55.711 56.400 0.037 0.000 0.777 248 E CB 1.785 31.510 29.700 0.042 0.000 1.108 248 E HN 0.255 nan 8.360 nan 0.000 0.401 249 K N 2.424 122.670 120.400 -0.256 0.000 2.468 249 K HA 0.108 4.427 4.320 -0.001 0.000 0.252 249 K C -0.033 176.386 176.600 -0.301 0.000 0.932 249 K CA -0.721 55.259 56.287 -0.512 0.000 0.794 249 K CB 1.708 33.454 32.500 -1.257 0.000 1.241 249 K HN 0.643 nan 8.250 nan 0.000 0.428 250 D N 0.837 121.109 120.400 -0.213 0.000 2.156 250 D HA -0.174 4.466 4.640 -0.001 0.000 0.190 250 D C 0.542 176.785 176.300 -0.094 0.000 0.998 250 D CA 1.396 55.330 54.000 -0.111 0.000 0.842 250 D CB -0.022 40.721 40.800 -0.095 0.000 0.974 250 D HN 0.237 nan 8.370 nan 0.000 0.447 251 S N -1.407 114.193 115.700 -0.166 0.000 2.513 251 S HA 0.437 4.907 4.470 -0.001 0.000 0.299 251 S C -1.908 172.572 174.600 -0.200 0.000 1.087 251 S CA -0.949 57.205 58.200 -0.077 0.000 1.012 251 S CB 0.792 63.978 63.200 -0.023 0.000 1.044 251 S HN 0.258 nan 8.310 nan 0.000 0.485 252 W N 2.944 124.243 121.300 -0.002 0.000 2.391 252 W HA 0.431 5.090 4.660 -0.001 0.000 0.311 252 W C 0.877 177.396 176.519 -0.000 0.000 1.087 252 W CA -0.574 56.770 57.345 -0.001 0.000 1.209 252 W CB 1.129 30.589 29.460 -0.001 0.000 1.273 252 W HN 0.741 nan 8.180 nan 0.000 0.482 253 T N -1.638 113.027 114.554 0.186 0.000 2.847 253 T HA 0.232 4.582 4.350 -0.001 0.000 0.279 253 T C 0.971 175.756 174.700 0.143 0.000 0.984 253 T CA -0.741 61.434 62.100 0.124 0.000 0.988 253 T CB 1.061 69.969 68.868 0.066 0.000 1.040 253 T HN 0.217 nan 8.240 nan 0.000 0.528 254 V N 1.441 121.410 119.914 0.092 0.000 2.295 254 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 254 V C 2.895 179.040 176.094 0.085 0.000 1.049 254 V CA 2.285 64.631 62.300 0.077 0.000 1.024 254 V CB -1.435 30.418 31.823 0.049 0.000 0.648 254 V HN 0.974 nan 8.190 nan 0.000 0.447 255 N N 0.961 119.705 118.700 0.073 0.000 2.060 255 N HA -0.231 4.508 4.740 -0.001 0.000 0.195 255 N C 1.442 177.013 175.510 0.100 0.000 1.028 255 N CA 2.186 55.277 53.050 0.068 0.000 0.861 255 N CB -0.388 38.126 38.487 0.046 0.000 1.029 255 N HN 0.495 nan 8.380 nan 0.000 0.428 256 D N -0.387 120.095 120.400 0.137 0.000 2.219 256 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 256 D C 1.846 178.336 176.300 0.318 0.000 0.970 256 D CA 0.491 54.618 54.000 0.213 0.000 0.851 256 D CB -0.072 40.858 40.800 0.216 0.000 0.943 256 D HN 0.364 nan 8.370 nan 0.000 0.488 257 I N 0.735 121.451 120.570 0.242 0.000 2.286 257 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 257 I C 2.240 178.407 176.117 0.084 0.000 1.104 257 I CA 0.905 62.281 61.300 0.127 0.000 1.397 257 I CB -1.151 36.874 38.000 0.042 0.000 1.072 257 I HN 0.043 nan 8.210 nan 0.000 0.417 258 Q N 0.828 120.680 119.800 0.086 0.000 2.084 258 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 258 Q C 2.242 178.302 176.000 0.099 0.000 0.978 258 Q CA 1.266 57.113 55.803 0.074 0.000 0.844 258 Q CB -0.048 28.730 28.738 0.067 0.000 0.898 258 Q HN 0.437 nan 8.270 nan 0.000 0.426 259 K N 0.743 121.214 120.400 0.118 0.000 2.032 259 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 259 K C 2.111 178.799 176.600 0.147 0.000 1.048 259 K CA 0.910 57.282 56.287 0.141 0.000 0.927 259 K CB -0.456 32.121 32.500 0.128 0.000 0.712 259 K HN 0.280 nan 8.250 nan 0.000 0.441 260 L N 1.318 122.629 121.223 0.146 0.000 2.079 260 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 260 L C 2.302 179.193 176.870 0.035 0.000 1.081 260 L CA 1.081 55.988 54.840 0.111 0.000 0.752 260 L CB -0.141 41.978 42.059 0.100 0.000 0.896 260 L HN -0.044 nan 8.230 nan 0.000 0.433 261 V N -0.426 119.504 119.914 0.028 0.000 2.379 261 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 261 V C 2.645 178.737 176.094 -0.003 0.000 1.044 261 V CA 1.691 63.991 62.300 -0.001 0.000 1.036 261 V CB -1.201 30.625 31.823 0.006 0.000 0.664 261 V HN 0.600 nan 8.190 nan 0.000 0.453 262 G N -0.224 108.610 108.800 0.057 0.000 2.491 262 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.218 262 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.218 262 G C 1.652 176.446 174.900 -0.177 0.000 1.180 262 G CA 1.372 46.525 45.100 0.089 0.000 0.774 262 G HN 0.470 nan 8.290 nan 0.000 0.562 263 K N -0.269 120.058 120.400 -0.121 0.000 2.026 263 K HA 0.064 4.383 4.320 -0.001 0.000 0.208 263 K C 2.582 179.028 176.600 -0.256 0.000 1.048 263 K CA 0.974 57.069 56.287 -0.321 0.000 0.929 263 K CB -0.292 32.202 32.500 -0.009 0.000 0.713 263 K HN 0.317 nan 8.250 nan 0.000 0.439 264 L N 0.684 121.830 121.223 -0.128 0.000 2.141 264 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 264 L C 2.193 178.990 176.870 -0.122 0.000 1.094 264 L CA 1.311 56.091 54.840 -0.099 0.000 0.763 264 L CB -0.496 41.521 42.059 -0.070 0.000 0.908 264 L HN 0.341 nan 8.230 nan 0.000 0.437 265 N N -0.263 118.350 118.700 -0.145 0.000 2.223 265 N HA -0.270 4.470 4.740 -0.001 0.000 0.185 265 N C 1.823 177.229 175.510 -0.172 0.000 1.016 265 N CA 1.233 54.206 53.050 -0.129 0.000 0.863 265 N CB -0.216 38.216 38.487 -0.092 0.000 0.983 265 N HN 0.488 nan 8.380 nan 0.000 0.429 266 W N 1.236 122.163 121.300 -0.623 0.000 2.380 266 W HA -0.110 4.549 4.660 -0.001 0.000 0.317 266 W C 1.905 178.201 176.519 -0.371 0.000 1.196 266 W CA 1.611 58.521 57.345 -0.725 0.000 1.307 266 W CB -0.852 27.704 29.460 -1.506 0.000 1.157 266 W HN 0.166 nan 8.180 nan 0.000 0.483 267 A N 1.282 123.945 122.820 -0.261 0.000 2.032 267 A HA -0.287 4.032 4.320 -0.001 0.000 0.221 267 A C 2.041 179.554 177.584 -0.118 0.000 1.165 267 A CA 2.890 54.811 52.037 -0.193 0.000 0.645 267 A CB -1.289 17.703 19.000 -0.014 0.000 0.807 267 A HN 0.496 nan 8.150 nan 0.000 0.453 268 S N -0.918 114.706 115.700 -0.126 0.000 2.481 268 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 268 S C 1.631 176.171 174.600 -0.101 0.000 0.996 268 S CA 1.025 59.182 58.200 -0.072 0.000 0.942 268 S CB -0.314 62.849 63.200 -0.061 0.000 0.768 268 S HN 0.713 nan 8.310 nan 0.000 0.520 269 Q N 0.193 119.890 119.800 -0.172 0.000 2.435 269 Q HA 0.253 4.593 4.340 -0.001 0.000 0.207 269 Q C 1.538 177.431 176.000 -0.179 0.000 0.956 269 Q CA 0.863 56.585 55.803 -0.136 0.000 0.917 269 Q CB -0.161 28.549 28.738 -0.047 0.000 0.997 269 Q HN 0.668 nan 8.270 nan 0.000 0.497 270 I N -1.844 118.552 120.570 -0.291 0.000 3.132 270 I HA -0.005 4.164 4.170 -0.001 0.000 0.255 270 I C -0.109 175.761 176.117 -0.411 0.000 1.118 270 I CA 0.025 61.070 61.300 -0.425 0.000 1.463 270 I CB 0.379 37.965 38.000 -0.689 0.000 1.356 270 I HN -0.035 nan 8.210 nan 0.000 0.463 271 Y N 3.462 123.686 120.300 -0.126 0.000 2.327 271 Y HA 0.316 4.866 4.550 -0.001 0.000 0.336 271 Y C -2.193 173.675 175.900 -0.052 0.000 1.035 271 Y CA -2.997 55.062 58.100 -0.068 0.000 1.165 271 Y CB -0.114 38.310 38.460 -0.060 0.000 1.181 271 Y HN -0.031 nan 8.280 nan 0.000 0.494 272 P HA 0.165 nan 4.420 nan 0.000 0.275 272 P C 0.765 178.109 177.300 0.073 0.000 1.227 272 P CA 0.597 63.739 63.100 0.070 0.000 0.781 272 P CB 1.385 33.132 31.700 0.078 0.000 0.906 273 G N 2.066 110.889 108.800 0.038 0.000 2.213 273 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.226 273 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.226 273 G C 0.206 175.109 174.900 0.005 0.000 0.992 273 G CA -0.454 44.658 45.100 0.021 0.000 0.632 273 G HN 0.471 nan 8.290 nan 0.000 0.511 274 I N 1.538 122.113 120.570 0.009 0.000 2.683 274 I HA 0.273 4.442 4.170 -0.001 0.000 0.286 274 I C 0.693 176.796 176.117 -0.025 0.000 1.175 274 I CA 0.850 62.142 61.300 -0.014 0.000 1.429 274 I CB 0.488 38.481 38.000 -0.011 0.000 1.371 274 I HN 0.200 nan 8.210 nan 0.000 0.569 275 K N 4.377 124.756 120.400 -0.035 0.000 2.385 275 K HA 0.638 4.958 4.320 -0.001 0.000 0.248 275 K C 0.090 176.662 176.600 -0.047 0.000 0.955 275 K CA -0.670 55.595 56.287 -0.037 0.000 0.816 275 K CB 2.789 35.269 32.500 -0.035 0.000 1.250 275 K HN 0.275 nan 8.250 nan 0.000 0.434 276 V N 0.250 120.137 119.914 -0.046 0.000 3.294 276 V HA 0.013 4.132 4.120 -0.001 0.000 0.255 276 V C 1.665 177.728 176.094 -0.052 0.000 1.528 276 V CA -0.073 62.196 62.300 -0.052 0.000 1.086 276 V CB 0.077 31.873 31.823 -0.045 0.000 0.906 276 V HN 0.627 nan 8.190 nan 0.000 0.433 277 R N 1.007 121.481 120.500 -0.043 0.000 2.112 277 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 277 R C 2.139 178.410 176.300 -0.047 0.000 1.137 277 R CA 1.777 57.853 56.100 -0.039 0.000 0.944 277 R CB -0.556 29.725 30.300 -0.032 0.000 0.857 277 R HN 0.479 nan 8.270 nan 0.000 0.435 278 Q N 0.310 120.077 119.800 -0.054 0.000 2.368 278 Q HA -0.086 4.254 4.340 -0.001 0.000 0.210 278 Q C 2.129 178.081 176.000 -0.080 0.000 0.982 278 Q CA 0.973 56.739 55.803 -0.062 0.000 0.884 278 Q CB -0.158 28.542 28.738 -0.064 0.000 0.933 278 Q HN 0.406 nan 8.270 nan 0.000 0.460 279 L N -1.006 120.163 121.223 -0.090 0.000 2.316 279 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 279 L C 2.101 178.919 176.870 -0.086 0.000 1.070 279 L CA 0.263 55.034 54.840 -0.116 0.000 0.820 279 L CB 0.081 42.054 42.059 -0.143 0.000 0.992 279 L HN 0.172 nan 8.230 nan 0.000 0.466 280 C N -0.383 118.881 119.300 -0.060 0.000 2.432 280 C HA -0.109 4.350 4.460 -0.001 0.000 0.280 280 C C 2.505 177.474 174.990 -0.035 0.000 1.353 280 C CA 0.073 59.067 59.018 -0.040 0.000 1.766 280 C CB -0.987 26.736 27.740 -0.028 0.000 1.924 280 C HN 0.418 nan 8.230 nan 0.000 0.509 281 K N 1.480 121.856 120.400 -0.040 0.000 2.107 281 K HA -0.202 4.118 4.320 -0.001 0.000 0.211 281 K C 1.764 178.344 176.600 -0.033 0.000 1.049 281 K CA 1.365 57.632 56.287 -0.034 0.000 0.927 281 K CB -0.525 31.952 32.500 -0.039 0.000 0.714 281 K HN 0.574 nan 8.250 nan 0.000 0.452 282 L N 0.722 121.918 121.223 -0.045 0.000 2.187 282 L HA -0.135 4.204 4.340 -0.001 0.000 0.213 282 L C 1.327 178.184 176.870 -0.021 0.000 1.100 282 L CA 0.796 55.612 54.840 -0.041 0.000 0.765 282 L CB -0.413 41.606 42.059 -0.065 0.000 0.904 282 L HN 0.141 nan 8.230 nan 0.000 0.437 283 L N 0.936 122.149 121.223 -0.018 0.000 2.783 283 L HA 0.250 4.590 4.340 -0.001 0.000 0.235 283 L C -0.091 176.778 176.870 -0.003 0.000 1.260 283 L CA -0.301 54.536 54.840 -0.005 0.000 1.184 283 L CB -0.180 41.879 42.059 -0.001 0.000 1.472 283 L HN 0.054 nan 8.230 nan 0.000 0.426 284 R N 1.431 121.929 120.500 -0.003 0.000 2.346 284 R HA 0.729 5.069 4.340 -0.001 0.000 0.311 284 R C 0.551 176.852 176.300 0.002 0.000 0.983 284 R CA 0.078 56.177 56.100 -0.002 0.000 0.880 284 R CB 1.579 31.876 30.300 -0.005 0.000 1.100 284 R HN 0.537 nan 8.270 nan 0.000 0.453 285 G N 1.276 110.078 108.800 0.003 0.000 2.545 285 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.216 285 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.216 285 G C -0.689 174.216 174.900 0.007 0.000 1.314 285 G CA -0.170 44.933 45.100 0.005 0.000 0.906 285 G HN 0.696 nan 8.290 nan 0.000 0.563 286 T N -1.464 113.095 114.554 0.008 0.000 3.155 286 T HA 0.682 5.031 4.350 -0.001 0.000 0.384 286 T C -0.150 174.556 174.700 0.011 0.000 1.351 286 T CA -0.381 61.725 62.100 0.010 0.000 1.198 286 T CB 1.038 69.912 68.868 0.009 0.000 1.106 286 T HN 0.616 nan 8.240 nan 0.000 0.564 287 K N 2.074 122.482 120.400 0.013 0.000 2.118 287 K HA 0.741 5.061 4.320 -0.001 0.000 0.264 287 K C 0.594 177.204 176.600 0.016 0.000 1.000 287 K CA -0.432 55.863 56.287 0.015 0.000 0.929 287 K CB 0.854 33.364 32.500 0.017 0.000 1.021 287 K HN 0.765 nan 8.250 nan 0.000 0.463 288 A N 2.432 125.261 122.820 0.015 0.000 2.483 288 A HA 0.083 4.403 4.320 -0.001 0.000 0.238 288 A C 0.993 178.589 177.584 0.020 0.000 1.070 288 A CA -0.040 52.006 52.037 0.015 0.000 0.770 288 A CB -0.163 18.845 19.000 0.013 0.000 1.008 288 A HN 0.809 nan 8.150 nan 0.000 0.497 289 L N 1.356 122.591 121.223 0.020 0.000 2.093 289 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 289 L C 2.468 179.354 176.870 0.028 0.000 1.085 289 L CA 1.838 56.693 54.840 0.025 0.000 0.755 289 L CB -0.593 41.478 42.059 0.021 0.000 0.904 289 L HN 0.951 nan 8.230 nan 0.000 0.435 290 T N -3.307 111.259 114.554 0.020 0.000 3.317 290 T HA 0.020 4.369 4.350 -0.001 0.000 0.250 290 T C 0.448 175.162 174.700 0.022 0.000 1.106 290 T CA -0.213 61.898 62.100 0.018 0.000 0.986 290 T CB -0.270 68.604 68.868 0.010 0.000 1.010 290 T HN 0.262 nan 8.240 nan 0.000 0.560 291 E N 1.019 121.236 120.200 0.028 0.000 2.231 291 E HA 0.420 4.770 4.350 -0.001 0.000 0.277 291 E C -1.021 175.606 176.600 0.044 0.000 0.999 291 E CA -0.811 55.608 56.400 0.030 0.000 0.827 291 E CB 1.429 31.144 29.700 0.026 0.000 1.101 291 E HN 0.089 nan 8.360 nan 0.000 0.393 292 V N 6.375 126.316 119.914 0.044 0.000 2.385 292 V HA 0.218 4.337 4.120 -0.001 0.000 0.269 292 V C 0.306 176.438 176.094 0.064 0.000 1.043 292 V CA -0.321 62.017 62.300 0.064 0.000 0.906 292 V CB 0.711 32.567 31.823 0.054 0.000 0.995 292 V HN 0.611 nan 8.190 nan 0.000 0.467 293 I N 8.410 129.030 120.570 0.083 0.000 2.321 293 I HA 0.538 4.707 4.170 -0.001 0.000 0.291 293 I C -1.957 174.204 176.117 0.072 0.000 0.998 293 I CA -2.196 59.139 61.300 0.059 0.000 1.227 293 I CB 2.134 40.156 38.000 0.037 0.000 1.368 293 I HN 0.468 nan 8.210 nan 0.000 0.466 294 P HA 0.154 nan 4.420 nan 0.000 0.274 294 P C -1.179 176.123 177.300 0.003 0.000 1.246 294 P CA -0.419 62.709 63.100 0.047 0.000 0.795 294 P CB 0.800 32.521 31.700 0.035 0.000 1.006 295 L N 1.054 122.273 121.223 -0.007 0.000 2.343 295 L HA 0.346 4.685 4.340 -0.001 0.000 0.275 295 L C 1.028 177.863 176.870 -0.057 0.000 1.056 295 L CA -0.036 54.761 54.840 -0.071 0.000 0.804 295 L CB 0.418 42.423 42.059 -0.090 0.000 1.203 295 L HN 0.352 nan 8.230 nan 0.000 0.440 296 T N 1.265 115.771 114.554 -0.081 0.000 2.910 296 T HA 0.157 4.507 4.350 -0.001 0.000 0.293 296 T C 1.066 175.732 174.700 -0.057 0.000 1.015 296 T CA -0.447 61.616 62.100 -0.061 0.000 1.094 296 T CB 1.149 69.978 68.868 -0.065 0.000 0.968 296 T HN 0.492 nan 8.240 nan 0.000 0.521 297 E N 1.258 121.434 120.200 -0.039 0.000 2.150 297 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 297 E C 1.937 178.514 176.600 -0.038 0.000 0.985 297 E CA 0.811 57.191 56.400 -0.032 0.000 0.814 297 E CB 0.046 29.733 29.700 -0.022 0.000 0.752 297 E HN 0.491 nan 8.360 nan 0.000 0.466 298 E N 0.631 120.805 120.200 -0.043 0.000 2.046 298 E HA -0.065 4.284 4.350 -0.001 0.000 0.190 298 E C 2.152 178.715 176.600 -0.062 0.000 0.982 298 E CA 1.108 57.480 56.400 -0.045 0.000 0.800 298 E CB -0.341 29.334 29.700 -0.042 0.000 0.756 298 E HN 0.278 nan 8.360 nan 0.000 0.449 299 A N 1.787 124.558 122.820 -0.081 0.000 1.917 299 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 299 A C 1.959 179.471 177.584 -0.119 0.000 1.182 299 A CA 1.854 53.821 52.037 -0.116 0.000 0.633 299 A CB -0.563 18.342 19.000 -0.158 0.000 0.819 299 A HN 0.256 nan 8.150 nan 0.000 0.448 300 E N -0.895 119.245 120.200 -0.100 0.000 2.274 300 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 300 E C 1.839 178.409 176.600 -0.051 0.000 0.996 300 E CA 0.871 57.224 56.400 -0.078 0.000 0.840 300 E CB -0.187 29.484 29.700 -0.049 0.000 0.772 300 E HN 0.541 nan 8.360 nan 0.000 0.491 301 L N 1.513 122.707 121.223 -0.048 0.000 2.072 301 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 301 L C 2.236 179.081 176.870 -0.042 0.000 1.079 301 L CA 1.809 56.628 54.840 -0.036 0.000 0.752 301 L CB -0.296 41.744 42.059 -0.032 0.000 0.906 301 L HN -0.012 nan 8.230 nan 0.000 0.436 302 E N -0.512 119.655 120.200 -0.053 0.000 2.023 302 E HA -0.294 4.056 4.350 -0.001 0.000 0.196 302 E C 2.207 178.772 176.600 -0.059 0.000 1.003 302 E CA 1.814 58.180 56.400 -0.057 0.000 0.809 302 E CB -0.406 29.253 29.700 -0.068 0.000 0.755 302 E HN 0.379 nan 8.360 nan 0.000 0.449 303 L N 0.674 121.853 121.223 -0.073 0.000 2.103 303 L HA -0.255 4.084 4.340 -0.001 0.000 0.215 303 L C 2.169 179.017 176.870 -0.037 0.000 1.080 303 L CA 2.436 57.236 54.840 -0.066 0.000 0.764 303 L CB -0.778 41.230 42.059 -0.084 0.000 0.890 303 L HN 0.297 nan 8.230 nan 0.000 0.435 304 A N -1.151 121.650 122.820 -0.030 0.000 1.874 304 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 304 A C 2.099 179.666 177.584 -0.028 0.000 1.189 304 A CA 1.328 53.353 52.037 -0.019 0.000 0.615 304 A CB -0.547 18.445 19.000 -0.013 0.000 0.830 304 A HN 0.569 nan 8.150 nan 0.000 0.443 305 E N 0.260 120.440 120.200 -0.033 0.000 2.204 305 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 305 E C 1.701 178.272 176.600 -0.048 0.000 0.990 305 E CA 1.246 57.625 56.400 -0.035 0.000 0.821 305 E CB -0.309 29.372 29.700 -0.031 0.000 0.750 305 E HN 0.742 nan 8.360 nan 0.000 0.477 306 N N 0.659 119.326 118.700 -0.054 0.000 2.106 306 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 306 N C 1.743 177.195 175.510 -0.096 0.000 1.029 306 N CA 0.790 53.795 53.050 -0.075 0.000 0.848 306 N CB 0.007 38.453 38.487 -0.069 0.000 1.007 306 N HN 0.031 nan 8.380 nan 0.000 0.423 307 R N 1.032 121.492 120.500 -0.067 0.000 2.105 307 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 307 R C 2.085 178.342 176.300 -0.073 0.000 1.135 307 R CA 0.995 57.058 56.100 -0.063 0.000 0.967 307 R CB -0.270 30.014 30.300 -0.027 0.000 0.861 307 R HN 0.400 nan 8.270 nan 0.000 0.442 308 E N 1.366 121.531 120.200 -0.058 0.000 2.049 308 E HA -0.230 4.119 4.350 -0.001 0.000 0.198 308 E C 1.926 178.482 176.600 -0.073 0.000 1.007 308 E CA 1.573 57.943 56.400 -0.050 0.000 0.809 308 E CB -0.067 29.611 29.700 -0.037 0.000 0.749 308 E HN 0.339 nan 8.360 nan 0.000 0.450 309 I N 0.703 121.212 120.570 -0.101 0.000 2.202 309 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 309 I C 2.418 178.355 176.117 -0.299 0.000 1.091 309 I CA 0.472 61.693 61.300 -0.132 0.000 1.368 309 I CB -0.298 37.631 38.000 -0.118 0.000 1.058 309 I HN 0.161 nan 8.210 nan 0.000 0.410 310 L N 1.061 122.041 121.223 -0.405 0.000 2.187 310 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 310 L C 2.409 179.099 176.870 -0.300 0.000 1.100 310 L CA 1.669 56.153 54.840 -0.593 0.000 0.765 310 L CB -1.355 40.490 42.059 -0.356 0.000 0.904 310 L HN 0.303 nan 8.230 nan 0.000 0.437 311 K N -0.402 119.909 120.400 -0.148 0.000 2.097 311 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 311 K C 0.403 177.002 176.600 -0.002 0.000 1.050 311 K CA 0.748 57.006 56.287 -0.049 0.000 0.938 311 K CB 0.319 32.801 32.500 -0.029 0.000 0.718 311 K HN 0.180 nan 8.250 nan 0.000 0.442 312 E N 1.693 121.893 120.200 -0.001 0.000 2.319 312 E HA 0.201 4.550 4.350 -0.001 0.000 0.268 312 E C -2.364 174.339 176.600 0.171 0.000 1.050 312 E CA -2.715 53.726 56.400 0.068 0.000 0.878 312 E CB 0.830 30.561 29.700 0.052 0.000 1.066 312 E HN 0.209 nan 8.360 nan 0.000 0.406 313 P HA 0.015 nan 4.420 nan 0.000 0.268 313 P C -0.090 177.301 177.300 0.152 0.000 1.205 313 P CA -0.213 62.976 63.100 0.149 0.000 0.771 313 P CB 0.436 32.187 31.700 0.085 0.000 0.858 314 V N 3.491 123.449 119.914 0.073 0.000 2.557 314 V HA -0.112 4.008 4.120 -0.001 0.000 0.301 314 V C 1.124 177.225 176.094 0.011 0.000 1.026 314 V CA 0.443 62.719 62.300 -0.040 0.000 1.137 314 V CB -1.258 30.412 31.823 -0.254 0.000 0.917 314 V HN 0.612 nan 8.190 nan 0.000 0.484 315 H N 3.742 122.791 119.070 -0.035 0.000 2.803 315 H HA 0.455 5.011 4.556 -0.001 0.000 0.330 315 H C 1.069 176.363 175.328 -0.056 0.000 1.057 315 H CA 0.583 56.612 56.048 -0.032 0.000 1.458 315 H CB 0.747 30.520 29.762 0.019 0.000 1.470 315 H HN 0.907 nan 8.280 nan 0.000 0.560 316 G N 3.141 111.715 108.800 -0.376 0.000 2.176 316 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.232 316 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.232 316 G C -0.363 174.452 174.900 -0.142 0.000 0.986 316 G CA 0.167 45.096 45.100 -0.285 0.000 0.643 316 G HN 0.667 nan 8.290 nan 0.000 0.522 317 V N 1.149 120.888 119.914 -0.291 0.000 2.370 317 V HA 0.708 4.828 4.120 -0.001 0.000 0.279 317 V C -0.239 175.609 176.094 -0.411 0.000 1.029 317 V CA -0.462 61.700 62.300 -0.230 0.000 0.870 317 V CB 0.857 32.576 31.823 -0.174 0.000 0.984 317 V HN 0.275 nan 8.190 nan 0.000 0.451 318 Y N 2.906 123.219 120.300 0.021 0.000 2.545 318 Y HA 0.454 5.004 4.550 -0.001 0.000 0.348 318 Y C -0.457 175.489 175.900 0.075 0.000 1.002 318 Y CA -0.995 57.144 58.100 0.065 0.000 1.039 318 Y CB 1.972 40.452 38.460 0.034 0.000 1.271 318 Y HN 0.613 nan 8.280 nan 0.000 0.467 319 Y N 2.702 123.118 120.300 0.193 0.000 2.402 319 Y HA 0.240 4.790 4.550 -0.001 0.000 0.333 319 Y C -0.470 175.452 175.900 0.036 0.000 1.076 319 Y CA -0.664 57.464 58.100 0.047 0.000 1.299 319 Y CB 0.577 39.100 38.460 0.104 0.000 1.197 319 Y HN 0.510 nan 8.280 nan 0.000 0.517 320 D N 9.200 129.180 120.400 -0.701 0.000 2.454 320 D HA 0.267 4.906 4.640 -0.001 0.000 0.225 320 D C -2.006 173.718 176.300 -0.960 0.000 1.081 320 D CA -2.620 51.009 54.000 -0.619 0.000 0.864 320 D CB 1.645 42.261 40.800 -0.307 0.000 1.040 320 D HN 0.369 nan 8.370 nan 0.000 0.517 321 P HA -0.129 nan 4.420 nan 0.000 0.223 321 P C 0.931 178.088 177.300 -0.240 0.000 1.144 321 P CA 0.690 63.473 63.100 -0.527 0.000 0.783 321 P CB 0.112 31.740 31.700 -0.121 0.000 0.771 322 S N -2.656 112.903 115.700 -0.235 0.000 2.593 322 S HA 0.149 4.619 4.470 -0.001 0.000 0.217 322 S C 0.698 175.220 174.600 -0.130 0.000 0.966 322 S CA -0.100 58.017 58.200 -0.139 0.000 0.914 322 S CB -0.395 62.735 63.200 -0.117 0.000 0.776 322 S HN 0.023 nan 8.310 nan 0.000 0.523 323 K N 1.272 121.565 120.400 -0.179 0.000 2.318 323 K HA 0.405 4.725 4.320 -0.001 0.000 0.249 323 K C -1.362 175.171 176.600 -0.111 0.000 0.942 323 K CA -0.739 55.465 56.287 -0.138 0.000 0.808 323 K CB 1.155 33.560 32.500 -0.157 0.000 1.189 323 K HN 0.040 nan 8.250 nan 0.000 0.428 324 D N 2.112 122.462 120.400 -0.082 0.000 2.414 324 D HA 0.061 4.701 4.640 -0.001 0.000 0.242 324 D C -0.171 176.042 176.300 -0.145 0.000 1.129 324 D CA 0.244 54.195 54.000 -0.082 0.000 0.885 324 D CB 0.629 41.388 40.800 -0.068 0.000 1.198 324 D HN 0.271 nan 8.370 nan 0.000 0.437 325 L N 2.818 123.929 121.223 -0.187 0.000 2.326 325 L HA 0.293 4.632 4.340 -0.001 0.000 0.278 325 L C 0.220 176.861 176.870 -0.380 0.000 1.092 325 L CA -0.499 54.146 54.840 -0.325 0.000 0.810 325 L CB 0.842 42.666 42.059 -0.392 0.000 1.153 325 L HN 0.129 nan 8.230 nan 0.000 0.439 326 I N 2.600 122.851 120.570 -0.531 0.000 2.441 326 I HA 0.569 4.738 4.170 -0.001 0.000 0.295 326 I C 0.092 175.757 176.117 -0.753 0.000 0.994 326 I CA -0.401 60.520 61.300 -0.633 0.000 1.144 326 I CB 1.799 39.335 38.000 -0.773 0.000 1.314 326 I HN 0.597 nan 8.210 nan 0.000 0.445 327 A N 6.000 128.435 122.820 -0.642 0.000 2.343 327 A HA 0.714 5.034 4.320 -0.001 0.000 0.316 327 A C -0.566 176.894 177.584 -0.206 0.000 1.104 327 A CA -0.606 51.134 52.037 -0.495 0.000 0.768 327 A CB 1.359 19.897 19.000 -0.770 0.000 1.213 327 A HN 0.747 nan 8.150 nan 0.000 0.456 328 E N 1.556 121.759 120.200 0.004 0.000 2.212 328 E HA 0.599 4.948 4.350 -0.001 0.000 0.268 328 E C -1.247 175.460 176.600 0.179 0.000 0.902 328 E CA -0.479 55.997 56.400 0.126 0.000 0.779 328 E CB 2.335 32.167 29.700 0.220 0.000 1.172 328 E HN 0.589 nan 8.360 nan 0.000 0.409 329 I N 2.508 123.192 120.570 0.190 0.000 2.436 329 I HA 0.206 4.375 4.170 -0.001 0.000 0.289 329 I C -0.809 175.450 176.117 0.238 0.000 1.010 329 I CA -0.937 60.516 61.300 0.255 0.000 1.098 329 I CB 1.763 39.919 38.000 0.260 0.000 1.266 329 I HN 0.331 nan 8.210 nan 0.000 0.434 330 Q N 4.863 124.797 119.800 0.222 0.000 2.282 330 Q HA 0.363 4.702 4.340 -0.001 0.000 0.260 330 Q C -0.478 175.579 176.000 0.095 0.000 0.964 330 Q CA -0.723 55.166 55.803 0.143 0.000 0.880 330 Q CB 2.026 30.809 28.738 0.075 0.000 1.286 330 Q HN 0.335 nan 8.270 nan 0.000 0.445 331 K N 1.980 122.333 120.400 -0.079 0.000 2.383 331 K HA 0.021 4.340 4.320 -0.001 0.000 0.286 331 K C -0.024 176.332 176.600 -0.407 0.000 1.051 331 K CA 0.060 55.996 56.287 -0.584 0.000 0.974 331 K CB 0.600 32.769 32.500 -0.551 0.000 0.968 331 K HN 0.548 nan 8.250 nan 0.000 0.475 332 Q N 2.495 122.012 119.800 -0.471 0.000 2.319 332 Q HA 0.131 4.470 4.340 -0.001 0.000 0.202 332 Q C 0.501 176.340 176.000 -0.267 0.000 0.896 332 Q CA 0.517 56.157 55.803 -0.271 0.000 0.942 332 Q CB 0.834 29.468 28.738 -0.174 0.000 1.083 332 Q HN 1.023 nan 8.270 nan 0.000 0.510 333 G N 1.338 109.917 108.800 -0.368 0.000 2.814 333 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.677 333 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.677 333 G C -0.342 174.433 174.900 -0.209 0.000 1.429 333 G CA -0.089 44.858 45.100 -0.255 0.000 0.868 333 G HN 0.214 nan 8.290 nan 0.000 0.553 334 Q N -1.717 118.004 119.800 -0.131 0.000 2.481 334 Q HA -0.027 4.312 4.340 -0.001 0.000 0.272 334 Q C 1.896 177.861 176.000 -0.059 0.000 1.157 334 Q CA 2.883 58.639 55.803 -0.079 0.000 0.935 334 Q CB -1.486 27.210 28.738 -0.069 0.000 1.338 334 Q HN 2.813 nan 8.270 nan 0.000 0.494 335 G N -0.824 107.944 108.800 -0.052 0.000 2.203 335 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 335 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 335 G C -0.115 174.832 174.900 0.077 0.000 1.012 335 G CA 0.680 45.831 45.100 0.085 0.000 0.749 335 G HN 0.435 nan 8.290 nan 0.000 0.512 336 Q N -1.719 117.977 119.800 -0.174 0.000 2.274 336 Q HA 0.697 5.036 4.340 -0.001 0.000 0.260 336 Q C -0.854 174.942 176.000 -0.341 0.000 0.974 336 Q CA -0.719 55.028 55.803 -0.094 0.000 0.876 336 Q CB 1.445 30.133 28.738 -0.083 0.000 1.297 336 Q HN 0.382 nan 8.270 nan 0.000 0.446 337 W N 0.834 122.213 121.300 0.132 0.000 3.042 337 W HA 0.354 5.013 4.660 -0.001 0.000 0.337 337 W C -0.645 175.982 176.519 0.180 0.000 1.086 337 W CA -0.602 56.846 57.345 0.172 0.000 1.236 337 W CB 1.767 31.381 29.460 0.256 0.000 1.381 337 W HN 0.505 nan 8.180 nan 0.000 0.472 338 T N 0.085 114.812 114.554 0.288 0.000 2.925 338 T HA 0.821 5.171 4.350 -0.001 0.000 0.285 338 T C -1.054 173.754 174.700 0.180 0.000 1.021 338 T CA -0.602 61.587 62.100 0.148 0.000 1.042 338 T CB 1.695 70.592 68.868 0.049 0.000 1.037 338 T HN 0.431 nan 8.240 nan 0.000 0.481 339 Y N -0.600 119.711 120.300 0.019 0.000 2.571 339 Y HA 0.779 5.328 4.550 -0.001 0.000 0.341 339 Y C -1.455 174.391 175.900 -0.089 0.000 1.076 339 Y CA -1.437 56.657 58.100 -0.010 0.000 1.029 339 Y CB 1.373 39.867 38.460 0.058 0.000 1.308 339 Y HN 0.602 nan 8.280 nan 0.000 0.461 340 Q N 2.854 122.684 119.800 0.050 0.000 2.397 340 Q HA 0.734 5.074 4.340 -0.001 0.000 0.275 340 Q C -1.380 174.722 176.000 0.170 0.000 1.090 340 Q CA -0.669 55.168 55.803 0.057 0.000 0.809 340 Q CB 3.274 32.020 28.738 0.013 0.000 1.362 340 Q HN 0.784 nan 8.270 nan 0.000 0.431 341 I N 2.534 123.192 120.570 0.147 0.000 2.509 341 I HA 0.678 4.848 4.170 -0.001 0.000 0.293 341 I C -1.125 174.989 176.117 -0.004 0.000 1.020 341 I CA -1.080 60.186 61.300 -0.058 0.000 1.088 341 I CB 1.204 39.201 38.000 -0.004 0.000 1.267 341 I HN 0.719 nan 8.210 nan 0.000 0.430 342 Y N 2.494 122.712 120.300 -0.137 0.000 2.732 342 Y HA 0.358 4.907 4.550 -0.001 0.000 0.342 342 Y C -0.581 175.237 175.900 -0.137 0.000 1.203 342 Y CA -0.900 57.130 58.100 -0.117 0.000 1.092 342 Y CB 0.925 39.365 38.460 -0.034 0.000 1.345 342 Y HN 0.459 nan 8.280 nan 0.000 0.458 343 Q N 0.178 120.050 119.800 0.120 0.000 2.511 343 Q HA 0.192 4.532 4.340 -0.001 0.000 0.236 343 Q C -0.555 175.545 176.000 0.166 0.000 0.893 343 Q CA 0.220 56.044 55.803 0.036 0.000 0.947 343 Q CB 1.026 29.725 28.738 -0.066 0.000 1.110 343 Q HN 0.686 nan 8.270 nan 0.000 0.591 344 E N 1.799 122.094 120.200 0.158 0.000 2.151 344 E HA 0.230 4.580 4.350 -0.001 0.000 0.275 344 E C -2.580 174.031 176.600 0.019 0.000 0.936 344 E CA -2.709 53.740 56.400 0.082 0.000 0.777 344 E CB 1.380 31.075 29.700 -0.008 0.000 1.108 344 E HN -0.147 nan 8.360 nan 0.000 0.401 345 P HA -0.076 nan 4.420 nan 0.000 0.260 345 P C -0.572 176.642 177.300 -0.144 0.000 1.172 345 P CA 0.573 63.468 63.100 -0.342 0.000 0.760 345 P CB 0.154 31.731 31.700 -0.204 0.000 0.773 346 F N 0.435 119.999 119.950 -0.643 0.000 2.409 346 F HA -0.227 4.300 4.527 -0.001 0.000 0.528 346 F C 0.732 176.313 175.800 -0.365 0.000 0.522 346 F CA 0.779 58.501 58.000 -0.463 0.000 1.406 346 F CB -1.988 36.746 39.000 -0.444 0.000 2.113 346 F HN 0.331 nan 8.300 nan 0.000 0.260 347 K N 2.060 122.404 120.400 -0.093 0.000 2.083 347 K HA 0.179 4.498 4.320 -0.001 0.000 0.246 347 K C -0.088 176.496 176.600 -0.027 0.000 1.160 347 K CA 0.028 56.260 56.287 -0.091 0.000 1.060 347 K CB -0.524 31.942 32.500 -0.056 0.000 1.417 347 K HN 0.324 nan 8.250 nan 0.000 0.329 348 N N 2.525 121.188 118.700 -0.061 0.000 2.420 348 N HA 0.035 4.775 4.740 -0.001 0.000 0.262 348 N C 0.830 176.371 175.510 0.052 0.000 1.144 348 N CA -0.275 52.804 53.050 0.049 0.000 0.952 348 N CB 0.746 39.255 38.487 0.036 0.000 1.081 348 N HN 0.294 nan 8.380 nan 0.000 0.480 349 L N 2.480 123.763 121.223 0.100 0.000 2.217 349 L HA -0.032 4.308 4.340 -0.001 0.000 0.211 349 L C 0.709 177.718 176.870 0.233 0.000 1.107 349 L CA 0.956 55.882 54.840 0.143 0.000 0.783 349 L CB -0.298 41.812 42.059 0.085 0.000 0.919 349 L HN 0.652 nan 8.230 nan 0.000 0.442 350 K N -1.222 119.305 120.400 0.211 0.000 2.685 350 K HA 0.426 4.746 4.320 -0.001 0.000 0.290 350 K C -1.006 175.659 176.600 0.108 0.000 1.018 350 K CA -0.701 55.698 56.287 0.186 0.000 0.860 350 K CB 1.456 34.107 32.500 0.252 0.000 1.498 350 K HN -0.145 nan 8.250 nan 0.000 0.390 351 T N -1.530 113.023 114.554 -0.003 0.000 2.868 351 T HA 0.879 5.229 4.350 -0.001 0.000 0.306 351 T C -0.188 174.265 174.700 -0.412 0.000 1.224 351 T CA -0.212 61.747 62.100 -0.235 0.000 1.012 351 T CB 1.765 70.559 68.868 -0.123 0.000 1.221 351 T HN 1.182 nan 8.240 nan 0.000 0.499 352 G N 0.790 109.054 108.800 -0.894 0.000 2.548 352 G HA2 0.694 4.654 3.960 -0.001 0.000 0.301 352 G HA3 0.694 4.654 3.960 -0.001 0.000 0.301 352 G C -1.998 172.606 174.900 -0.494 0.000 1.349 352 G CA -1.087 43.633 45.100 -0.633 0.000 0.792 352 G HN 1.011 nan 8.290 nan 0.000 0.481 353 K N -1.558 118.813 120.400 -0.050 0.000 2.443 353 K HA 0.791 5.111 4.320 -0.001 0.000 0.251 353 K C -1.866 174.952 176.600 0.362 0.000 0.972 353 K CA -1.102 55.282 56.287 0.162 0.000 0.833 353 K CB 2.798 35.362 32.500 0.106 0.000 1.317 353 K HN 0.692 nan 8.250 nan 0.000 0.441 354 Y N 0.362 120.836 120.300 0.289 0.000 2.492 354 Y HA 0.680 5.230 4.550 -0.001 0.000 0.346 354 Y C -1.837 174.226 175.900 0.272 0.000 0.997 354 Y CA -0.545 57.703 58.100 0.247 0.000 1.025 354 Y CB 2.221 40.808 38.460 0.211 0.000 1.263 354 Y HN 0.998 nan 8.280 nan 0.000 0.454 355 A N 4.831 127.289 122.820 -0.604 0.000 2.527 355 A HA 0.888 5.208 4.320 -0.001 0.000 0.293 355 A C -0.577 176.751 177.584 -0.427 0.000 1.117 355 A CA -0.475 51.370 52.037 -0.320 0.000 0.723 355 A CB 1.514 20.445 19.000 -0.114 0.000 1.313 355 A HN 1.143 nan 8.150 nan 0.000 0.411 362 T N 0.192 114.751 114.554 0.007 0.000 4.096 362 T HA 0.054 4.403 4.350 -0.001 0.000 0.241 362 T C 0.247 174.945 174.700 -0.003 0.000 0.869 362 T CA 0.346 62.456 62.100 0.017 0.000 0.909 362 T CB -1.219 67.655 68.868 0.008 0.000 1.260 362 T HN 0.623 nan 8.240 nan 0.000 0.692 363 N N 1.183 119.866 118.700 -0.029 0.000 2.437 363 N HA 0.129 4.869 4.740 -0.001 0.000 0.259 363 N C 0.247 175.742 175.510 -0.026 0.000 0.983 363 N CA -0.414 52.588 53.050 -0.080 0.000 0.937 363 N CB 1.489 39.865 38.487 -0.185 0.000 1.122 363 N HN 0.114 nan 8.380 nan 0.000 0.499 364 D N 2.782 123.210 120.400 0.047 0.000 2.149 364 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 364 D C 1.631 177.999 176.300 0.112 0.000 0.990 364 D CA 1.140 55.265 54.000 0.209 0.000 0.839 364 D CB 0.509 41.443 40.800 0.224 0.000 0.948 364 D HN 0.345 nan 8.370 nan 0.000 0.460 365 V N 0.491 120.398 119.914 -0.012 0.000 2.535 365 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 365 V C 2.379 178.341 176.094 -0.218 0.000 1.045 365 V CA 1.076 63.379 62.300 0.004 0.000 1.058 365 V CB -0.245 31.619 31.823 0.067 0.000 0.689 365 V HN 0.131 nan 8.190 nan 0.000 0.461 366 K N 0.172 120.230 120.400 -0.571 0.000 2.009 366 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 366 K C 2.239 178.623 176.600 -0.359 0.000 1.049 366 K CA 2.025 57.792 56.287 -0.867 0.000 0.929 366 K CB -0.148 31.817 32.500 -0.892 0.000 0.714 366 K HN 0.450 nan 8.250 nan 0.000 0.440 367 Q N 0.532 120.190 119.800 -0.237 0.000 2.096 367 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 367 Q C 2.191 177.858 176.000 -0.555 0.000 0.982 367 Q CA 1.598 57.274 55.803 -0.211 0.000 0.850 367 Q CB -0.077 28.663 28.738 0.004 0.000 0.901 367 Q HN 0.374 nan 8.270 nan 0.000 0.422 368 L N -0.009 120.815 121.223 -0.665 0.000 2.017 368 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 368 L C 2.097 178.795 176.870 -0.287 0.000 1.073 368 L CA 1.479 55.892 54.840 -0.712 0.000 0.745 368 L CB -0.488 41.344 42.059 -0.378 0.000 0.894 368 L HN 0.331 nan 8.230 nan 0.000 0.432 369 T N -0.418 114.151 114.554 0.025 0.000 2.665 369 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 369 T C 1.635 176.291 174.700 -0.073 0.000 1.035 369 T CA 1.906 64.128 62.100 0.203 0.000 1.151 369 T CB -0.198 68.829 68.868 0.265 0.000 0.862 369 T HN 0.391 nan 8.240 nan 0.000 0.438 370 E N 0.440 120.507 120.200 -0.222 0.000 2.110 370 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 370 E C 2.415 178.624 176.600 -0.651 0.000 0.988 370 E CA 1.011 57.204 56.400 -0.346 0.000 0.804 370 E CB -0.182 29.393 29.700 -0.209 0.000 0.745 370 E HN 0.496 nan 8.360 nan 0.000 0.458 371 A N 0.335 122.649 122.820 -0.843 0.000 1.929 371 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 371 A C 2.411 179.702 177.584 -0.487 0.000 1.176 371 A CA 0.883 52.365 52.037 -0.925 0.000 0.628 371 A CB -0.447 18.110 19.000 -0.740 0.000 0.816 371 A HN 0.126 nan 8.150 nan 0.000 0.444 372 V N -0.058 119.626 119.914 -0.382 0.000 2.332 372 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 372 V C 2.651 178.644 176.094 -0.168 0.000 1.055 372 V CA 2.379 64.438 62.300 -0.401 0.000 1.038 372 V CB -0.938 30.639 31.823 -0.411 0.000 0.651 372 V HN 0.636 nan 8.190 nan 0.000 0.450 373 Q N -0.351 119.360 119.800 -0.147 0.000 2.046 373 Q HA -0.217 4.123 4.340 -0.001 0.000 0.200 373 Q C 2.445 178.486 176.000 0.068 0.000 0.975 373 Q CA 1.821 57.629 55.803 0.007 0.000 0.836 373 Q CB -0.231 28.339 28.738 -0.280 0.000 0.896 373 Q HN 0.559 nan 8.270 nan 0.000 0.428 374 K N 0.749 121.075 120.400 -0.123 0.000 2.009 374 K HA -0.193 4.126 4.320 -0.001 0.000 0.210 374 K C 1.959 178.484 176.600 -0.126 0.000 1.049 374 K CA 1.466 57.698 56.287 -0.092 0.000 0.929 374 K CB -0.183 32.205 32.500 -0.187 0.000 0.714 374 K HN 0.159 nan 8.250 nan 0.000 0.440 375 I N 0.833 121.264 120.570 -0.232 0.000 2.208 375 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 375 I C 2.205 178.278 176.117 -0.072 0.000 1.097 375 I CA 1.533 62.658 61.300 -0.291 0.000 1.363 375 I CB -0.410 37.384 38.000 -0.344 0.000 1.051 375 I HN 0.270 nan 8.210 nan 0.000 0.413 376 T N -0.241 114.372 114.554 0.097 0.000 2.708 376 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 376 T C 1.929 176.534 174.700 -0.159 0.000 1.037 376 T CA 1.997 64.089 62.100 -0.014 0.000 1.146 376 T CB -0.458 68.328 68.868 -0.136 0.000 0.865 376 T HN 0.354 nan 8.240 nan 0.000 0.435 377 T N 2.250 116.826 114.554 0.036 0.000 2.635 377 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 377 T C 1.969 176.692 174.700 0.039 0.000 1.040 377 T CA 1.592 63.791 62.100 0.165 0.000 1.156 377 T CB -0.388 68.694 68.868 0.357 0.000 0.863 377 T HN 0.565 nan 8.240 nan 0.000 0.430 378 E N 0.691 120.838 120.200 -0.088 0.000 2.085 378 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 378 E C 2.489 178.976 176.600 -0.187 0.000 0.994 378 E CA 1.245 57.486 56.400 -0.265 0.000 0.801 378 E CB -0.253 29.024 29.700 -0.705 0.000 0.743 378 E HN 0.357 nan 8.360 nan 0.000 0.453 379 S N 0.607 116.226 115.700 -0.135 0.000 2.383 379 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 379 S C 1.979 176.508 174.600 -0.119 0.000 1.030 379 S CA 0.931 59.133 58.200 0.004 0.000 1.002 379 S CB -0.182 63.040 63.200 0.037 0.000 0.829 379 S HN 0.185 nan 8.310 nan 0.000 0.467 380 I N 0.732 121.145 120.570 -0.261 0.000 2.353 380 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 380 I C 2.236 178.185 176.117 -0.281 0.000 1.119 380 I CA 0.723 61.776 61.300 -0.411 0.000 1.417 380 I CB -0.226 37.386 38.000 -0.646 0.000 1.078 380 I HN 0.191 nan 8.210 nan 0.000 0.421 381 V N 0.970 120.746 119.914 -0.229 0.000 2.427 381 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 381 V C 2.163 178.188 176.094 -0.116 0.000 1.051 381 V CA 1.796 64.008 62.300 -0.146 0.000 1.048 381 V CB -0.270 31.570 31.823 0.027 0.000 0.666 381 V HN 0.335 nan 8.190 nan 0.000 0.456 382 I N -1.952 118.400 120.570 -0.363 0.000 2.400 382 I HA -0.096 4.074 4.170 -0.001 0.000 0.248 382 I C 1.892 177.425 176.117 -0.973 0.000 1.109 382 I CA 1.220 62.073 61.300 -0.745 0.000 1.425 382 I CB -0.111 37.023 38.000 -1.444 0.000 1.094 382 I HN 0.374 nan 8.210 nan 0.000 0.425 383 W N 0.137 121.078 121.300 -0.597 0.000 2.714 383 W HA 0.390 5.049 4.660 -0.001 0.000 0.353 383 W C 1.383 177.327 176.519 -0.959 0.000 0.999 383 W CA 0.461 57.248 57.345 -0.931 0.000 1.629 383 W CB -0.212 28.733 29.460 -0.857 0.000 1.106 383 W HN 0.270 nan 8.180 nan 0.000 0.545 384 G N 2.167 110.593 108.800 -0.623 0.000 2.168 384 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.257 384 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.257 384 G C 0.188 175.098 174.900 0.015 0.000 0.997 384 G CA 0.605 45.645 45.100 -0.101 0.000 0.708 384 G HN 0.178 nan 8.290 nan 0.000 0.520 385 K N 0.261 120.611 120.400 -0.084 0.000 2.426 385 K HA 0.564 4.884 4.320 -0.001 0.000 0.251 385 K C 0.242 176.762 176.600 -0.133 0.000 0.941 385 K CA -0.127 56.161 56.287 0.001 0.000 0.808 385 K CB 1.759 34.299 32.500 0.067 0.000 1.265 385 K HN 0.269 nan 8.250 nan 0.000 0.432 386 T N 0.003 114.499 114.554 -0.097 0.000 2.882 386 T HA 0.450 4.800 4.350 -0.001 0.000 0.287 386 T C -2.237 172.396 174.700 -0.111 0.000 0.992 386 T CA -1.723 60.296 62.100 -0.135 0.000 1.076 386 T CB 1.211 70.018 68.868 -0.101 0.000 0.961 386 T HN 0.264 nan 8.240 nan 0.000 0.490 387 P HA 0.303 nan 4.420 nan 0.000 0.279 387 P C -0.765 176.347 177.300 -0.314 0.000 1.252 387 P CA -0.809 62.063 63.100 -0.379 0.000 0.811 387 P CB 0.871 32.169 31.700 -0.670 0.000 1.035 388 K N 1.982 122.222 120.400 -0.267 0.000 2.258 388 K HA 0.292 4.611 4.320 -0.001 0.000 0.284 388 K C -0.909 175.569 176.600 -0.203 0.000 1.051 388 K CA -0.398 55.812 56.287 -0.129 0.000 0.923 388 K CB 0.003 32.444 32.500 -0.098 0.000 1.046 388 K HN 0.226 nan 8.250 nan 0.000 0.474 389 F N 3.110 123.002 119.950 -0.097 0.000 2.385 389 F HA 0.294 4.821 4.527 -0.000 0.000 0.336 389 F C 0.420 176.119 175.800 -0.168 0.000 1.100 389 F CA -0.430 57.496 58.000 -0.122 0.000 1.116 389 F CB 1.356 40.291 39.000 -0.109 0.000 1.166 389 F HN 0.272 nan 8.300 nan 0.000 0.511 390 K N 4.798 125.208 120.400 0.017 0.000 2.292 390 K HA 0.460 4.779 4.320 -0.001 0.000 0.270 390 K C -1.126 175.441 176.600 -0.055 0.000 1.062 390 K CA -0.262 56.004 56.287 -0.036 0.000 0.916 390 K CB 0.822 33.338 32.500 0.027 0.000 1.166 390 K HN 0.492 nan 8.250 nan 0.000 0.458 391 L N 5.238 126.329 121.223 -0.218 0.000 2.282 391 L HA 0.337 4.676 4.340 -0.001 0.000 0.288 391 L C -1.884 174.953 176.870 -0.056 0.000 1.033 391 L CA -2.191 52.499 54.840 -0.251 0.000 0.807 391 L CB 1.217 42.868 42.059 -0.680 0.000 1.209 391 L HN 0.367 nan 8.230 nan 0.000 0.423 392 P HA 0.218 nan 4.420 nan 0.000 0.230 392 P C -0.572 176.815 177.300 0.146 0.000 1.791 392 P CA 0.421 63.589 63.100 0.113 0.000 1.020 392 P CB 0.369 32.160 31.700 0.151 0.000 1.977 393 I N -0.885 119.784 120.570 0.165 0.000 2.842 393 I HA 0.153 4.323 4.170 -0.001 0.000 0.296 393 I C -1.054 175.175 176.117 0.186 0.000 1.538 393 I CA -0.956 60.459 61.300 0.192 0.000 0.994 393 I CB 2.663 40.807 38.000 0.239 0.000 1.372 393 I HN -0.101 nan 8.210 nan 0.000 0.478 394 Q N 5.886 125.751 119.800 0.109 0.000 2.274 394 Q HA 0.008 4.348 4.340 -0.001 0.000 0.280 394 Q C 0.847 176.750 176.000 -0.162 0.000 1.047 394 Q CA 0.393 56.200 55.803 0.008 0.000 0.907 394 Q CB 1.169 29.920 28.738 0.023 0.000 1.171 394 Q HN 0.692 nan 8.270 nan 0.000 0.381 395 K N 3.688 123.795 120.400 -0.489 0.000 2.077 395 K HA -0.295 4.024 4.320 -0.001 0.000 0.213 395 K C 0.983 177.266 176.600 -0.528 0.000 1.051 395 K CA 2.394 57.978 56.287 -1.172 0.000 0.929 395 K CB 0.208 32.195 32.500 -0.855 0.000 0.715 395 K HN 0.602 nan 8.250 nan 0.000 0.451 396 E N -0.279 119.780 120.200 -0.235 0.000 2.072 396 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 396 E C 1.991 178.580 176.600 -0.018 0.000 0.982 396 E CA 1.722 58.057 56.400 -0.108 0.000 0.803 396 E CB -0.274 29.391 29.700 -0.058 0.000 0.755 396 E HN 0.350 nan 8.360 nan 0.000 0.453 397 T N 0.694 115.286 114.554 0.063 0.000 2.622 397 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 397 T C 1.366 176.240 174.700 0.290 0.000 1.047 397 T CA 1.354 63.587 62.100 0.222 0.000 1.159 397 T CB -0.553 68.444 68.868 0.215 0.000 0.863 397 T HN 0.427 nan 8.240 nan 0.000 0.422 398 W N 2.190 123.523 121.300 0.056 0.000 2.342 398 W HA -0.146 4.514 4.660 0.000 0.000 0.297 398 W C 1.742 178.337 176.519 0.127 0.000 1.213 398 W CA 1.434 58.830 57.345 0.086 0.000 1.251 398 W CB -0.180 29.309 29.460 0.047 0.000 1.136 398 W HN 0.456 nan 8.180 nan 0.000 0.526 399 E N -0.522 119.687 120.200 0.015 0.000 2.158 399 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 399 E C 2.101 178.515 176.600 -0.310 0.000 0.982 399 E CA 1.741 58.095 56.400 -0.077 0.000 0.823 399 E CB -0.322 29.329 29.700 -0.081 0.000 0.766 399 E HN 0.113 nan 8.360 nan 0.000 0.468 400 T N 0.010 114.364 114.554 -0.332 0.000 2.684 400 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 400 T C 1.094 175.271 174.700 -0.872 0.000 1.036 400 T CA 1.393 63.096 62.100 -0.662 0.000 1.148 400 T CB -0.216 68.155 68.868 -0.828 0.000 0.863 400 T HN 0.361 nan 8.240 nan 0.000 0.436 401 W N 0.288 121.431 121.300 -0.260 0.000 2.915 401 W HA 0.286 4.946 4.660 -0.001 0.000 0.276 401 W C 2.109 178.436 176.519 -0.320 0.000 1.215 401 W CA -1.116 56.095 57.345 -0.222 0.000 1.514 401 W CB -0.213 29.237 29.460 -0.017 0.000 1.017 401 W HN 0.346 nan 8.180 nan 0.000 0.598 402 W N 1.326 122.299 121.300 -0.546 0.000 2.392 402 W HA -0.134 4.527 4.660 0.000 0.000 0.279 402 W C 1.430 177.819 176.519 -0.216 0.000 1.225 402 W CA 1.849 58.787 57.345 -0.678 0.000 1.233 402 W CB -1.831 26.603 29.460 -1.711 0.000 1.122 402 W HN -0.063 nan 8.180 nan 0.000 0.561 403 T N -1.132 112.826 114.554 -0.994 0.000 3.007 403 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 403 T C 1.386 175.935 174.700 -0.251 0.000 1.107 403 T CA 1.316 62.945 62.100 -0.785 0.000 1.118 403 T CB -0.372 67.878 68.868 -1.029 0.000 0.889 403 T HN 0.082 nan 8.240 nan 0.000 0.506 404 E N 0.571 120.557 120.200 -0.356 0.000 2.274 404 E HA -0.010 4.340 4.350 -0.001 0.000 0.194 404 E C 0.826 177.055 176.600 -0.618 0.000 0.996 404 E CA 0.921 57.010 56.400 -0.519 0.000 0.840 404 E CB -0.097 29.127 29.700 -0.792 0.000 0.772 404 E HN 0.800 nan 8.360 nan 0.000 0.491 405 Y N -2.158 118.219 120.300 0.128 0.000 2.423 405 Y HA 0.144 4.694 4.550 -0.000 0.000 0.257 405 Y C 0.885 176.880 175.900 0.158 0.000 1.087 405 Y CA -1.016 57.150 58.100 0.111 0.000 1.258 405 Y CB 0.027 38.535 38.460 0.080 0.000 1.237 405 Y HN 0.013 nan 8.280 nan 0.000 0.517 406 W N 5.902 127.343 121.300 0.234 0.000 2.489 406 W HA 0.077 4.736 4.660 -0.001 0.000 0.327 406 W C 0.176 176.791 176.519 0.161 0.000 1.436 406 W CA 0.828 58.350 57.345 0.296 0.000 1.315 406 W CB 0.483 30.283 29.460 0.566 0.000 1.373 406 W HN 0.369 nan 8.180 nan 0.000 0.557 407 Q N 4.528 124.167 119.800 -0.269 0.000 2.106 407 Q HA 0.486 4.826 4.340 -0.001 0.000 0.273 407 Q C -0.576 175.203 176.000 -0.369 0.000 0.853 407 Q CA -0.434 55.257 55.803 -0.186 0.000 1.118 407 Q CB 0.306 28.954 28.738 -0.150 0.000 1.240 407 Q HN 0.256 nan 8.270 nan 0.000 0.445 408 A N 0.408 122.837 122.820 -0.653 0.000 2.288 408 A HA 0.606 4.926 4.320 -0.001 0.000 0.328 408 A C 0.889 178.326 177.584 -0.244 0.000 1.123 408 A CA -0.047 51.568 52.037 -0.704 0.000 0.861 408 A CB 1.292 19.425 19.000 -1.445 0.000 1.272 408 A HN 0.334 nan 8.150 nan 0.000 0.490 409 T N -2.172 112.106 114.554 -0.461 0.000 3.044 409 T HA 0.113 4.462 4.350 -0.001 0.000 0.255 409 T C 0.647 175.402 174.700 0.093 0.000 1.073 409 T CA 0.148 62.173 62.100 -0.124 0.000 1.125 409 T CB -0.283 68.523 68.868 -0.103 0.000 0.908 409 T HN 0.690 nan 8.240 nan 0.000 0.480 410 W N 1.194 122.744 121.300 0.416 0.000 2.298 410 W HA 0.736 5.396 4.660 -0.000 0.000 0.358 410 W C -0.814 176.014 176.519 0.515 0.000 1.241 410 W CA -1.538 56.045 57.345 0.398 0.000 1.385 410 W CB 0.398 30.088 29.460 0.383 0.000 1.225 410 W HN -0.058 nan 8.180 nan 0.000 0.654 411 I N 2.871 123.830 120.570 0.650 0.000 2.500 411 I HA 0.189 4.359 4.170 -0.001 0.000 0.286 411 I C -1.985 174.174 176.117 0.071 0.000 1.063 411 I CA -2.294 59.156 61.300 0.250 0.000 1.062 411 I CB 1.957 39.907 38.000 -0.084 0.000 1.223 411 I HN -0.029 nan 8.210 nan 0.000 0.435 412 P HA 0.172 nan 4.420 nan 0.000 0.274 412 P C -0.758 176.324 177.300 -0.363 0.000 1.260 412 P CA -0.290 62.818 63.100 0.014 0.000 0.793 412 P CB 0.744 32.634 31.700 0.315 0.000 1.048 413 E N -0.180 119.907 120.200 -0.188 0.000 2.301 413 E HA 0.333 4.683 4.350 -0.001 0.000 0.275 413 E C -0.788 175.719 176.600 -0.156 0.000 1.030 413 E CA -0.203 56.005 56.400 -0.319 0.000 0.852 413 E CB 0.564 30.184 29.700 -0.133 0.000 1.060 413 E HN 0.435 nan 8.360 nan 0.000 0.401 414 W N 1.083 122.294 121.300 -0.148 0.000 3.107 414 W HA 0.459 5.118 4.660 -0.001 0.000 0.331 414 W C -0.797 175.459 176.519 -0.437 0.000 1.204 414 W CA -1.054 56.094 57.345 -0.329 0.000 1.184 414 W CB 0.288 29.395 29.460 -0.588 0.000 1.421 414 W HN 0.493 nan 8.180 nan 0.000 0.544 415 E N 0.562 120.611 120.200 -0.251 0.000 2.410 415 E HA 0.789 5.138 4.350 -0.001 0.000 0.269 415 E C -1.776 174.412 176.600 -0.686 0.000 0.937 415 E CA -1.100 55.111 56.400 -0.315 0.000 0.793 415 E CB 2.410 32.085 29.700 -0.043 0.000 1.314 415 E HN 0.311 nan 8.360 nan 0.000 0.447 416 F N 0.150 120.111 119.950 0.019 0.000 2.495 416 F HA 0.588 5.115 4.527 -0.000 0.000 0.327 416 F C -0.545 175.264 175.800 0.015 0.000 1.103 416 F CA -0.876 57.111 58.000 -0.022 0.000 0.949 416 F CB 2.285 41.270 39.000 -0.024 0.000 1.142 416 F HN 0.187 nan 8.300 nan 0.000 0.457 417 V N 2.386 122.393 119.914 0.154 0.000 2.808 417 V HA 0.295 4.414 4.120 -0.001 0.000 0.308 417 V C -0.698 175.459 176.094 0.105 0.000 1.099 417 V CA -1.222 61.145 62.300 0.112 0.000 0.920 417 V CB 2.186 34.058 31.823 0.082 0.000 1.014 417 V HN 0.667 nan 8.190 nan 0.000 0.425 418 N N 1.816 120.570 118.700 0.090 0.000 2.470 418 N HA 0.206 4.945 4.740 -0.001 0.000 0.268 418 N C -0.094 175.452 175.510 0.059 0.000 1.136 418 N CA -0.059 53.033 53.050 0.069 0.000 0.961 418 N CB 1.436 39.956 38.487 0.055 0.000 1.067 418 N HN 0.673 nan 8.380 nan 0.000 0.468 419 T N 4.148 118.730 114.554 0.047 0.000 2.799 419 T HA 0.153 4.503 4.350 -0.001 0.000 0.296 419 T C -2.120 172.574 174.700 -0.010 0.000 0.947 419 T CA -0.740 61.377 62.100 0.029 0.000 1.141 419 T CB 0.388 69.266 68.868 0.017 0.000 0.891 419 T HN 0.250 nan 8.240 nan 0.000 0.533 420 P HA 0.154 nan 4.420 nan 0.000 0.263 420 P C -1.903 175.297 177.300 -0.167 0.000 1.195 420 P CA -1.322 61.741 63.100 -0.062 0.000 0.762 420 P CB 0.232 31.918 31.700 -0.022 0.000 0.799 421 P HA -0.158 nan 4.420 nan 0.000 0.220 421 P C 1.025 178.072 177.300 -0.422 0.000 1.144 421 P CA 1.231 64.191 63.100 -0.234 0.000 0.800 421 P CB 0.004 31.599 31.700 -0.176 0.000 0.772 422 L N -1.846 119.014 121.223 -0.605 0.000 2.145 422 L HA -0.008 4.332 4.340 -0.001 0.000 0.201 422 L C 2.435 178.349 176.870 -1.593 0.000 1.075 422 L CA 1.078 55.167 54.840 -1.252 0.000 0.773 422 L CB -1.798 39.426 42.059 -1.392 0.000 0.936 422 L HN -0.117 nan 8.230 nan 0.000 0.451 423 V N 0.953 120.291 119.914 -0.960 0.000 2.250 423 V HA -0.379 3.741 4.120 -0.001 0.000 0.250 423 V C 2.726 178.582 176.094 -0.396 0.000 1.060 423 V CA 2.321 64.245 62.300 -0.626 0.000 1.030 423 V CB -0.752 30.957 31.823 -0.189 0.000 0.643 423 V HN 0.487 nan 8.190 nan 0.000 0.445 424 K N -0.312 119.910 120.400 -0.298 0.000 2.044 424 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 424 K C 2.130 178.619 176.600 -0.185 0.000 1.049 424 K CA 2.255 58.447 56.287 -0.159 0.000 0.927 424 K CB -0.302 32.100 32.500 -0.163 0.000 0.713 424 K HN 0.372 nan 8.250 nan 0.000 0.443 425 L N 0.099 121.104 121.223 -0.363 0.000 2.156 425 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 425 L C 1.709 178.462 176.870 -0.194 0.000 1.095 425 L CA 1.234 55.900 54.840 -0.289 0.000 0.770 425 L CB -0.349 41.486 42.059 -0.373 0.000 0.914 425 L HN 0.331 nan 8.230 nan 0.000 0.439 426 W N -1.122 119.931 121.300 -0.413 0.000 2.595 426 W HA -0.083 4.576 4.660 -0.000 0.000 0.257 426 W C 1.473 177.679 176.519 -0.521 0.000 1.267 426 W CA 0.490 57.481 57.345 -0.589 0.000 1.300 426 W CB -0.781 27.939 29.460 -1.232 0.000 1.120 426 W HN 0.250 nan 8.180 nan 0.000 0.618 427 Y N 0.651 120.968 120.300 0.029 0.000 2.485 427 Y HA 0.072 4.622 4.550 -0.001 0.000 0.260 427 Y C 1.581 177.492 175.900 0.019 0.000 1.173 427 Y CA -0.479 57.654 58.100 0.055 0.000 1.252 427 Y CB -0.872 37.618 38.460 0.049 0.000 1.123 427 Y HN 0.044 nan 8.280 nan 0.000 0.524 428 Q N 0.357 120.212 119.800 0.091 0.000 2.539 428 Q HA 0.190 4.530 4.340 -0.001 0.000 0.268 428 Q C -0.880 175.155 176.000 0.058 0.000 1.109 428 Q CA 0.206 56.034 55.803 0.042 0.000 0.968 428 Q CB 0.622 29.358 28.738 -0.003 0.000 1.309 428 Q HN 0.213 nan 8.270 nan 0.000 0.497 429 L N 0.000 121.242 121.223 0.031 0.000 2.949 429 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.859 54.840 0.032 0.000 0.813 429 L CB 0.000 42.075 42.059 0.027 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502